(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide

C28H55NO — CID 88795597

IUPAC(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C28H55NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)29(24-22-26(2)3)25-23-27(4)5/h13-14,26-27H,6-12,15-25H2,1-5H3/b14-13-
InChIKeyOLGKGRZRNDGWFM-YPKPFQOOSA-N
MW421.75 g/mol
LogP8.94
Rot. Bonds21

About (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide

(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide (PubChem CID 88795597) has the molecular formula C28H55NO and a molecular weight of 421.75 g/mol. Its IUPAC name is (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide
PubChem CID88795597
Molecular FormulaC28H55NO
Molecular Weight421.75 g/mol
Exact Mass421.43
IUPAC Name(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C28H55NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)29(24-22-26(2)3)25-23-27(4)5/h13-14,26-27H,6-12,15-25H2,1-5H3/b14-13-
InChIKeyOLGKGRZRNDGWFM-YPKPFQOOSA-N
XLogP8.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
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

N,N-Dimethyloleamide
CID 5356959
N,N-diethyl arachidonoyl amine
CID 5283409
Oleoyl ethylamide
CID 44270319
(9Z)-1-(1-Piperidinyl)-9-octadecen-1-one
CID 5356538
9-Octadecenamide, N,N-dibutyl-, (9Z)-
CID 6436342
(Z)-N-propyloctadec-9-enamide
CID 44270331
Pyrrolidine, 1-(1-oxo-9-octadecenyl)-, (Z)-
CID 5370392
N-Butyloleamide
CID 6436496
(Z)-N-(2-methylpropyl)octadec-9-enamide
CID 73897824
(Z)-N-pentyloctadec-9-enamide
CID 139961885
N-octadec-9-enoylpyrrolidine
CID 574882
(9Z,12Z)-N-(3-methylbutyl)octadeca-9,12-dienamide
CID 76323953

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide?
The IUPAC name of (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide (CID 88795597) is (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide.
What is the SMILES notation for (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide?
The canonical SMILES for (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(C)C)CCC(C)C.
What is the InChIKey of (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide?
The InChIKey is OLGKGRZRNDGWFM-YPKPFQOOSA-N. The full InChI is InChI=1S/C28H55NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)29(24-22-26(2)3)25-23-27(4)5/h13-14,26-27H,6-12,15-25H2,1-5H3/b14-13-.
What are the key properties of (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide?
(Z)-N,N-bis(3-methylbutyl)octadec-9-enamide has a molecular weight of 421.75 g/mol, XLogP of 8.94, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-bis(3-methylbutyl)octadec-9-enamide is sourced from PubChem (CID 88795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).