ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol

C27H49NO5 — CID 143548542

IUPACethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol
SMILESCC.CC(/C=C/[C@@H](O)CCc1ccccc1)[C@@H](C)O.CC/C=C\CCCC(=O)NO.CCO
InChIInChI=1S/C15H22O2.C8H15NO2.C2H6O.C2H6/c1-12(13(2)16)8-10-15(17)11-9-14-6-4-3-5-7-14;1-2-3-4-5-6-7-8(10)9-11;1-2-3;1-2/h3-8,10,12-13,15-17H,9,11H2,1-2H3;3-4,11H,2,5-7H2,1H3,(H,9,10);3H,2H2,1H3;1-2H3/b10-8+;4-3-;;/t12?,13-,15-;;;/m1.../s1
InChIKeyVSINBFNIIJBOFV-ASTRURQXSA-N
MW467.69 g/mol
LogP5.21
Rot. Bonds11

About ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol

ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol (PubChem CID 143548542) has the molecular formula C27H49NO5 and a molecular weight of 467.69 g/mol. Its IUPAC name is ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol.

Molecular Properties

Compound Nameethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol
PubChem CID143548542
Molecular FormulaC27H49NO5
Molecular Weight467.69 g/mol
Exact Mass467.36
IUPAC Nameethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol
SMILESCC.CC(/C=C/[C@@H](O)CCc1ccccc1)[C@@H](C)O.CC/C=C\CCCC(=O)NO.CCO
InChIInChI=1S/C15H22O2.C8H15NO2.C2H6O.C2H6/c1-12(13(2)16)8-10-15(17)11-9-14-6-4-3-5-7-14;1-2-3-4-5-6-7-8(10)9-11;1-2-3;1-2/h3-8,10,12-13,15-17H,9,11H2,1-2H3;3-4,11H,2,5-7H2,1H3,(H,9,10);3H,2H2,1H3;1-2H3/b10-8+;4-3-;;/t12?,13-,15-;;;/m1.../s1
InChIKeyVSINBFNIIJBOFV-ASTRURQXSA-N
XLogP5.21
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol with MolForge

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Related Compounds

(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
(5E,9E)-1-phenyldodeca-5,9-dien-3-ol
CID 102008649
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
CID 44563679
(Z,3R)-1-phenylhex-4-en-3-ol
CID 129363881
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
methyl 8-phenyloct-5-enoate
CID 54063432
benzene;formic acid;N-hydroxy-3-phenylpropanamide
CID 174900807
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
CID 46862607
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol?
The IUPAC name of ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol (CID 143548542) is ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol.
What is the SMILES notation for ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol?
The canonical SMILES for ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol is CC.CC(/C=C/[C@@H](O)CCc1ccccc1)[C@@H](C)O.CC/C=C\CCCC(=O)NO.CCO.
What is the InChIKey of ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol?
The InChIKey is VSINBFNIIJBOFV-ASTRURQXSA-N. The full InChI is InChI=1S/C15H22O2.C8H15NO2.C2H6O.C2H6/c1-12(13(2)16)8-10-15(17)11-9-14-6-4-3-5-7-14;1-2-3-4-5-6-7-8(10)9-11;1-2-3;1-2/h3-8,10,12-13,15-17H,9,11H2,1-2H3;3-4,11H,2,5-7H2,1H3,(H,9,10);3H,2H2,1H3;1-2H3/b10-8+;4-3-;;/t12?,13-,15-;;;/m1.../s1.
What are the key properties of ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol?
ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol has a molecular weight of 467.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;(Z)-N-hydroxyoct-5-enamide;(E,2R,6S)-3-methyl-8-phenyloct-4-ene-2,6-diol is sourced from PubChem (CID 143548542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).