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

C13H19NO3 — CID 24696404

IUPAC1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H19NO3/c1-2-3-5-8-11(15)14-13(12(16)17)9-6-4-7-10-13/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-5+
InChIKeyXALJQJUQOJLGBM-YNRRLODASA-N
MW237.30 g/mol
LogP2.02
Rot. Bonds4

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

1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 24696404) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID24696404
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H19NO3/c1-2-3-5-8-11(15)14-13(12(16)17)9-6-4-7-10-13/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-5+
InChIKeyXALJQJUQOJLGBM-YNRRLODASA-N
XLogP2.02
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 ≤ 52.02
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 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (CID 24696404) is 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is C/C=C/C=C/C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XALJQJUQOJLGBM-YNRRLODASA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-5-8-11(15)14-13(12(16)17)9-6-4-7-10-13/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,15)(H,16,17)/b3-2+,8-5+.
What are the key properties of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24696404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).