ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate

C38H71NO3 — CID 163211711

IUPACethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(N)=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC
InChIInChI=1S/C38H71NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)40)36(38(41)42-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,35-36H,4-18,23-34H2,1-3H3,(H2,39,40)/b21-19-,22-20-
InChIKeyJNSYKUYPEOCLOS-WRBBJXAJSA-N
MW589.99 g/mol
LogP11.56
Rot. Bonds32

About ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate

ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate (PubChem CID 163211711) has the molecular formula C38H71NO3 and a molecular weight of 589.99 g/mol. Its IUPAC name is ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
PubChem CID163211711
Molecular FormulaC38H71NO3
Molecular Weight589.99 g/mol
Exact Mass589.54
IUPAC Nameethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(N)=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC
InChIInChI=1S/C38H71NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)40)36(38(41)42-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,35-36H,4-18,23-34H2,1-3H3,(H2,39,40)/b21-19-,22-20-
InChIKeyJNSYKUYPEOCLOS-WRBBJXAJSA-N
XLogP11.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.99
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
CID 141159547
(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534
2-(1-hydroxypropan-2-yl)octadec-9-enamide
CID 173264917
2-heptan-3-yloctadec-9-enamide
CID 173151997
2-(1-hydroxybutan-2-yl)octadec-9-enamide
CID 173264818
2-hexadecylicos-11-enamide
CID 173011844
(Z)-2-aminooctadec-9-enamide
CID 56663673
(E)-2-methyloctadec-9-enamide
CID 19371032
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
2-ethyloctadec-9-enamide
CID 160810733

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate?
The IUPAC name of ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate (CID 163211711) is ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate.
What is the SMILES notation for ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate?
The canonical SMILES for ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate is CCCCCCCC/C=C\CCCCCCC(C(N)=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate?
The InChIKey is JNSYKUYPEOCLOS-WRBBJXAJSA-N. The full InChI is InChI=1S/C38H71NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37(39)40)36(38(41)42-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,35-36H,4-18,23-34H2,1-3H3,(H2,39,40)/b21-19-,22-20-.
What are the key properties of ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate?
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate has a molecular weight of 589.99 g/mol, XLogP of 11.56, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate is sourced from PubChem (CID 163211711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).