1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine

C99H195N9O17 — CID 172936397

IUPAC1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine
SMILESC=CCCNC(=O)OC(C)(C)C.CCCCCCC/C=N/O.CCCCCCCC(=O)CC(O)CCN.CCCCCCCC(=O)CC(O)CCNC(=O)OC(C)(C)C.CCCCCCCC1(O)CC(O)CCN1.CCCCCCCC12CC(O)CCN1O2.CCCCCCCC1=NCCC(O)C1.CCCCCCCC1=NOC(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3.C17H33NO4.C12H23NO2.2C12H25NO2.C12H23NO.C9H17NO2.C8H17NO/c1-5-6-7-8-9-10-14-13-15(22-19-14)11-12-18-16(20)21-17(2,3)4;1-5-6-7-8-9-10-14(19)13-15(20)11-12-18-16(21)22-17(2,3)4;1-2-3-4-5-6-8-12-10-11(14)7-9-13(12)15-12;1-2-3-4-5-6-8-12(15)10-11(14)7-9-13-12;1-2-3-4-5-6-7-11(14)10-12(15)8-9-13;1-2-3-4-5-6-7-11-10-12(14)8-9-13-11;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4-5-6-7-8-9-10/h15H,5-13H2,1-4H3,(H,18,20);15,20H,5-13H2,1-4H3,(H,18,21);11,14H,2-10H2,1H3;11,13-15H,2-10H2,1H3;12,15H,2-10,13H2,1H3;12,14H,2-10H2,1H3;5H,1,6-7H2,2-4H3,(H,10,11);8,10H,2-7H2,1H3/b;;;;;;;9-8+
InChIKeyLKHTWQLCYNIFEB-NBVSYAHCSA-N
MW1783.69 g/mol
LogP22.07
Rot. Bonds57

About 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine

1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine (PubChem CID 172936397) has the molecular formula C99H195N9O17 and a molecular weight of 1783.69 g/mol. Its IUPAC name is 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine.

Molecular Properties

Compound Name1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine
PubChem CID172936397
Molecular FormulaC99H195N9O17
Molecular Weight1783.69 g/mol
Exact Mass1782.47
IUPAC Name1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine
SMILESC=CCCNC(=O)OC(C)(C)C.CCCCCCC/C=N/O.CCCCCCCC(=O)CC(O)CCN.CCCCCCCC(=O)CC(O)CCNC(=O)OC(C)(C)C.CCCCCCCC1(O)CC(O)CCN1.CCCCCCCC12CC(O)CCN1O2.CCCCCCCC1=NCCC(O)C1.CCCCCCCC1=NOC(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3.C17H33NO4.C12H23NO2.2C12H25NO2.C12H23NO.C9H17NO2.C8H17NO/c1-5-6-7-8-9-10-14-13-15(22-19-14)11-12-18-16(20)21-17(2,3)4;1-5-6-7-8-9-10-14(19)13-15(20)11-12-18-16(21)22-17(2,3)4;1-2-3-4-5-6-8-12-10-11(14)7-9-13(12)15-12;1-2-3-4-5-6-8-12(15)10-11(14)7-9-13-12;1-2-3-4-5-6-7-11(14)10-12(15)8-9-13;1-2-3-4-5-6-7-11-10-12(14)8-9-13-11;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4-5-6-7-8-9-10/h15H,5-13H2,1-4H3,(H,18,20);15,20H,5-13H2,1-4H3,(H,18,21);11,14H,2-10H2,1H3;11,13-15H,2-10H2,1H3;12,15H,2-10,13H2,1H3;12,14H,2-10H2,1H3;5H,1,6-7H2,2-4H3,(H,10,11);8,10H,2-7H2,1H3/b;;;;;;;9-8+
InChIKeyLKHTWQLCYNIFEB-NBVSYAHCSA-N
XLogP22.07
TPSA390.64 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds57
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.69
LogP ≤ 522.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine with MolForge

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Related Compounds

7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine
CID 172930094
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-(3-hydroxy-5-oxo-7-phenylheptyl)carbamate
CID 134235525
[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 158008115
ethyl 2-[[5-butyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate;hept-1-ene
CID 143812584
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[1-[2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017411
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115443
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine?
The IUPAC name of 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine (CID 172936397) is 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine.
What is the SMILES notation for 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine?
The canonical SMILES for 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine is C=CCCNC(=O)OC(C)(C)C.CCCCCCC/C=N/O.CCCCCCCC(=O)CC(O)CCN.CCCCCCCC(=O)CC(O)CCNC(=O)OC(C)(C)C.CCCCCCCC1(O)CC(O)CCN1.CCCCCCCC12CC(O)CCN1O2.CCCCCCCC1=NCCC(O)C1.CCCCCCCC1=NOC(CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine?
The InChIKey is LKHTWQLCYNIFEB-NBVSYAHCSA-N. The full InChI is InChI=1S/C17H32N2O3.C17H33NO4.C12H23NO2.2C12H25NO2.C12H23NO.C9H17NO2.C8H17NO/c1-5-6-7-8-9-10-14-13-15(22-19-14)11-12-18-16(20)21-17(2,3)4;1-5-6-7-8-9-10-14(19)13-15(20)11-12-18-16(21)22-17(2,3)4;1-2-3-4-5-6-8-12-10-11(14)7-9-13(12)15-12;1-2-3-4-5-6-8-12(15)10-11(14)7-9-13-12;1-2-3-4-5-6-7-11(14)10-12(15)8-9-13;1-2-3-4-5-6-7-11-10-12(14)8-9-13-11;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4-5-6-7-8-9-10/h15H,5-13H2,1-4H3,(H,18,20);15,20H,5-13H2,1-4H3,(H,18,21);11,14H,2-10H2,1H3;11,13-15H,2-10H2,1H3;12,15H,2-10,13H2,1H3;12,14H,2-10H2,1H3;5H,1,6-7H2,2-4H3,(H,10,11);8,10H,2-7H2,1H3/b;;;;;;;9-8+.
What are the key properties of 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine?
1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine has a molecular weight of 1783.69 g/mol, XLogP of 22.07, 57 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine is sourced from PubChem (CID 172936397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).