(Z)-N-(3-methylbutyl)docos-13-enamide

C27H53NO — CID 170129980

IUPAC(Z)-N-(3-methylbutyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(C)C
InChIInChI=1S/C27H53NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)28-25-24-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3,(H,28,29)/b12-11-
InChIKeyOMIGBKZERHZUKA-QXMHVHEDSA-N
MW407.73 g/mol
LogP8.75
Rot. Bonds22

About (Z)-N-(3-methylbutyl)docos-13-enamide

(Z)-N-(3-methylbutyl)docos-13-enamide (PubChem CID 170129980) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is (Z)-N-(3-methylbutyl)docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-(3-methylbutyl)docos-13-enamide
PubChem CID170129980
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name(Z)-N-(3-methylbutyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(C)C
InChIInChI=1S/C27H53NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)28-25-24-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3,(H,28,29)/b12-11-
InChIKeyOMIGBKZERHZUKA-QXMHVHEDSA-N
XLogP8.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-(3-methylicos-11-enyl)octadec-9-enamide
CID 90724263
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-tetradecyloctadec-9-enamide
CID 90860718
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-methylbutyl)docos-13-enamide?
The IUPAC name of (Z)-N-(3-methylbutyl)docos-13-enamide (CID 170129980) is (Z)-N-(3-methylbutyl)docos-13-enamide.
What is the SMILES notation for (Z)-N-(3-methylbutyl)docos-13-enamide?
The canonical SMILES for (Z)-N-(3-methylbutyl)docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(C)C.
What is the InChIKey of (Z)-N-(3-methylbutyl)docos-13-enamide?
The InChIKey is OMIGBKZERHZUKA-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H53NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)28-25-24-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3,(H,28,29)/b12-11-.
What are the key properties of (Z)-N-(3-methylbutyl)docos-13-enamide?
(Z)-N-(3-methylbutyl)docos-13-enamide has a molecular weight of 407.73 g/mol, XLogP of 8.75, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methylbutyl)docos-13-enamide is sourced from PubChem (CID 170129980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).