4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

C22H39NO3 — CID 21470566

IUPAC4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCC/C=C/CCCCCCCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)23-18-19-14-16-20(17-15-19)22(25)26/h5-6,19-20H,2-4,7-18H2,1H3,(H,23,24)(H,25,26)/b6-5+
InChIKeyPATHZUMFVDNUNQ-AATRIKPKSA-N
MW365.56 g/mol
LogP5.47
Rot. Bonds14

About 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 21470566) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID21470566
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCC/C=C/CCCCCCCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)23-18-19-14-16-20(17-15-19)22(25)26/h5-6,19-20H,2-4,7-18H2,1H3,(H,23,24)(H,25,26)/b6-5+
InChIKeyPATHZUMFVDNUNQ-AATRIKPKSA-N
XLogP5.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 21470566) is 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCCC/C=C/CCCCCCCC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PATHZUMFVDNUNQ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)23-18-19-14-16-20(17-15-19)22(25)26/h5-6,19-20H,2-4,7-18H2,1H3,(H,23,24)(H,25,26)/b6-5+.
What are the key properties of 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 365.56 g/mol, XLogP of 5.47, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21470566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).