(Z)-2-icosan-2-yldocos-13-enamide

C42H83NO — CID 175222534

IUPAC(Z)-2-icosan-2-yldocos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(C(N)=O)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(42(43)44)40(3)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h18,20,40-41H,4-17,19,21-39H2,1-3H3,(H2,43,44)/b20-18-
InChIKeyYVBLPXSZKXNYEZ-ZZEZOPTASA-N
MW618.13 g/mol
LogP14.58
Rot. Bonds37

About (Z)-2-icosan-2-yldocos-13-enamide

(Z)-2-icosan-2-yldocos-13-enamide (PubChem CID 175222534) has the molecular formula C42H83NO and a molecular weight of 618.13 g/mol. Its IUPAC name is (Z)-2-icosan-2-yldocos-13-enamide.

Molecular Properties

Compound Name(Z)-2-icosan-2-yldocos-13-enamide
PubChem CID175222534
Molecular FormulaC42H83NO
Molecular Weight618.13 g/mol
Exact Mass617.65
IUPAC Name(Z)-2-icosan-2-yldocos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCC(C(N)=O)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(42(43)44)40(3)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h18,20,40-41H,4-17,19,21-39H2,1-3H3,(H2,43,44)/b20-18-
InChIKeyYVBLPXSZKXNYEZ-ZZEZOPTASA-N
XLogP14.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.13
LogP ≤ 514.58
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

2-(1-hydroxypropan-2-yl)octadec-9-enamide
CID 173264917
3-methyl-2-tetradecylhenicosanamide
CID 175222412
3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
CID 141159547
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
(E)-2-methyloctadec-9-enamide
CID 19371032
2-heptan-3-yloctadec-9-enamide
CID 173151997
2-(1-hydroxybutan-2-yl)octadec-9-enamide
CID 173264818
2-hexadecylicos-11-enamide
CID 173011844
2-methylicosa-11,14-dienamide
CID 175746328
(Z)-2-aminooctadec-9-enamide
CID 56663673

Frequently Asked Questions

What is the IUPAC name of (Z)-2-icosan-2-yldocos-13-enamide?
The IUPAC name of (Z)-2-icosan-2-yldocos-13-enamide (CID 175222534) is (Z)-2-icosan-2-yldocos-13-enamide.
What is the SMILES notation for (Z)-2-icosan-2-yldocos-13-enamide?
The canonical SMILES for (Z)-2-icosan-2-yldocos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCC(C(N)=O)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-icosan-2-yldocos-13-enamide?
The InChIKey is YVBLPXSZKXNYEZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C42H83NO/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(42(43)44)40(3)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h18,20,40-41H,4-17,19,21-39H2,1-3H3,(H2,43,44)/b20-18-.
What are the key properties of (Z)-2-icosan-2-yldocos-13-enamide?
(Z)-2-icosan-2-yldocos-13-enamide has a molecular weight of 618.13 g/mol, XLogP of 14.58, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-icosan-2-yldocos-13-enamide is sourced from PubChem (CID 175222534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).