3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid

C13H19NO3 — CID 55146726

IUPAC3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H19NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h2-4,8,10-11H,5-7,9H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-4+
InChIKeyVVRGGNGDGFDHRZ-CRBCFSCISA-N
MW237.30 g/mol
LogP1.88
Rot. Bonds4

About 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid

3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 55146726) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID55146726
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H19NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h2-4,8,10-11H,5-7,9H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-4+
InChIKeyVVRGGNGDGFDHRZ-CRBCFSCISA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (CID 55146726) is 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is C/C=C/C=C/C(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VVRGGNGDGFDHRZ-CRBCFSCISA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h2-4,8,10-11H,5-7,9H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-4+.
What are the key properties of 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).