4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 21470540

IUPAC4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+,7-6+
InChIKeyKVUWNYKDTHQFBC-ICDJNDDTSA-N
MW277.36 g/mol
LogP2.68
Rot. Bonds6

About 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 21470540) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID21470540
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+,7-6+
InChIKeyKVUWNYKDTHQFBC-ICDJNDDTSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 21470540) is 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid is C/C=C/C=C/C=C/C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KVUWNYKDTHQFBC-ICDJNDDTSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+,7-6+.
What are the key properties of 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21470540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).