(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide

C42H78N2O3 — CID 135145236

IUPAC(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C(N)=O)N(C)C
InChIInChI=1S/C42H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)37-39(41(42(43)47)44(3)4)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39,41H,5-18,23-37H2,1-4H3,(H2,43,47)/b21-19-,22-20-
InChIKeyRUCXHYPVEKBCCR-WRBBJXAJSA-N
MW659.10 g/mol
LogP11.62
Rot. Bonds36

About (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide

(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide (PubChem CID 135145236) has the molecular formula C42H78N2O3 and a molecular weight of 659.10 g/mol. Its IUPAC name is (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide.

Molecular Properties

Compound Name(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide
PubChem CID135145236
Molecular FormulaC42H78N2O3
Molecular Weight659.10 g/mol
Exact Mass658.60
IUPAC Name(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C(N)=O)N(C)C
InChIInChI=1S/C42H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)37-39(41(42(43)47)44(3)4)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39,41H,5-18,23-37H2,1-4H3,(H2,43,47)/b21-19-,22-20-
InChIKeyRUCXHYPVEKBCCR-WRBBJXAJSA-N
XLogP11.62
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.10
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 138683043
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
CID 174966673
(E)-triacont-15-ene-8,23-dione
CID 11849500
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
octadec-9-enamide
CID 75990485
(Z)-tricos-15-enamide
CID 155109212
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide?
The IUPAC name of (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide (CID 135145236) is (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide.
What is the SMILES notation for (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide?
The canonical SMILES for (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)CC(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C(N)=O)N(C)C.
What is the InChIKey of (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide?
The InChIKey is RUCXHYPVEKBCCR-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)37-39(41(42(43)47)44(3)4)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39,41H,5-18,23-37H2,1-4H3,(H2,43,47)/b21-19-,22-20-.
What are the key properties of (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide?
(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide has a molecular weight of 659.10 g/mol, XLogP of 11.62, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide is sourced from PubChem (CID 135145236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).