1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid

C25H45NO3 — CID 110188216

IUPAC1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)26-25(24(28)29)21-18-16-19-22-25/h9-10H,2-8,11-22H2,1H3,(H,26,27)(H,28,29)/b10-9+
InChIKeyWUYCQPQLHQZZQJ-MDZDMXLPSA-N
MW407.64 g/mol
LogP6.93
Rot. Bonds17

About 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 110188216) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID110188216
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)26-25(24(28)29)21-18-16-19-22-25/h9-10H,2-8,11-22H2,1H3,(H,26,27)(H,28,29)/b10-9+
InChIKeyWUYCQPQLHQZZQJ-MDZDMXLPSA-N
XLogP6.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid
CID 119176584
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
N-(1-carbamothioylcyclopentyl)hexanamide
CID 61121113
N-[1-(hydroxymethyl)cyclopentyl]heptanamide
CID 62518617

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid (CID 110188216) is 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid is CCCCCCCC/C=C/CCCCCCCC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WUYCQPQLHQZZQJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)26-25(24(28)29)21-18-16-19-22-25/h9-10H,2-8,11-22H2,1H3,(H,26,27)(H,28,29)/b10-9+.
What are the key properties of 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 407.64 g/mol, XLogP of 6.93, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 110188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).