tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate

C16H27NO3 — CID 146637036

IUPACtert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate
SMILESC/C=C\C=C(/C)C[C@H](CC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C16H27NO3/c1-7-8-9-12(2)10-13(15(19)17-6)11-14(18)20-16(3,4)5/h7-9,13H,10-11H2,1-6H3,(H,17,19)/b8-7-,12-9+/t13-/m1/s1
InChIKeyMQLAMALQIWHONL-GSNYFQKJSA-N
MW281.40 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate

tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate (PubChem CID 146637036) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate.

Molecular Properties

Compound Nametert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate
PubChem CID146637036
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate
SMILESC/C=C\C=C(/C)C[C@H](CC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C16H27NO3/c1-7-8-9-12(2)10-13(15(19)17-6)11-14(18)20-16(3,4)5/h7-9,13H,10-11H2,1-6H3,(H,17,19)/b8-7-,12-9+/t13-/m1/s1
InChIKeyMQLAMALQIWHONL-GSNYFQKJSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
CID 54412999
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
CID 59148038
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate?
The IUPAC name of tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate (CID 146637036) is tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate.
What is the SMILES notation for tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate?
The canonical SMILES for tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate is C/C=C\C=C(/C)C[C@H](CC(=O)OC(C)(C)C)C(=O)NC.
What is the InChIKey of tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate?
The InChIKey is MQLAMALQIWHONL-GSNYFQKJSA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-8-9-12(2)10-13(15(19)17-6)11-14(18)20-16(3,4)5/h7-9,13H,10-11H2,1-6H3,(H,17,19)/b8-7-,12-9+/t13-/m1/s1.
What are the key properties of tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate?
tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate has a molecular weight of 281.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5E,7Z)-5-methyl-3-(methylcarbamoyl)nona-5,7-dienoate is sourced from PubChem (CID 146637036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).