(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide

C22H39NO2 — CID 158414740

IUPAC(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
SMILESCCCCCC/C=C/C=C\CCCCCCCC(=O)NC(C)C(C)=O
InChIInChI=1S/C22H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20(2)21(3)24/h9-12,20H,4-8,13-19H2,1-3H3,(H,23,25)/b10-9+,12-11-
InChIKeyYNRPWRHZAQZBKT-PVHUKWJHSA-N
MW349.56 g/mol
LogP5.89
Rot. Bonds16

About (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide

(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide (PubChem CID 158414740) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide.

Molecular Properties

Compound Name(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
PubChem CID158414740
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
SMILESCCCCCC/C=C/C=C\CCCCCCCC(=O)NC(C)C(C)=O
InChIInChI=1S/C22H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20(2)21(3)24/h9-12,20H,4-8,13-19H2,1-3H3,(H,23,25)/b10-9+,12-11-
InChIKeyYNRPWRHZAQZBKT-PVHUKWJHSA-N
XLogP5.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide with MolForge

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
nonadeca-9,11-dien-2-one
CID 76564066
nonadeca-11,13-dien-2-one
CID 72744637
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
(9E,11Z,13E)-nonadeca-9,11,13-trien-2-one
CID 90307096
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
2-(dodecanoylamino)propanoyl chloride
CID 146268547
(14Z,16Z)-N-(1,3-dihydroxytriacontan-2-yl)docosa-14,16-dienamide
CID 138211685
N-[(2S,3R,4E,6E)-1,3-dihydroxypentadeca-4,6-dien-2-yl]nonadecanamide
CID 134733389

Frequently Asked Questions

What is the IUPAC name of (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide?
The IUPAC name of (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide (CID 158414740) is (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide.
What is the SMILES notation for (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide?
The canonical SMILES for (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide is CCCCCC/C=C/C=C\CCCCCCCC(=O)NC(C)C(C)=O.
What is the InChIKey of (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide?
The InChIKey is YNRPWRHZAQZBKT-PVHUKWJHSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20(2)21(3)24/h9-12,20H,4-8,13-19H2,1-3H3,(H,23,25)/b10-9+,12-11-.
What are the key properties of (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide?
(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide has a molecular weight of 349.56 g/mol, XLogP of 5.89, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide is sourced from PubChem (CID 158414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).