1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid

C13H19NO4 — CID 163903797

IUPAC1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C(=C\C=C/O)C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H19NO4/c1-10(6-5-9-15)11(16)14-13(12(17)18)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8H2,1H3,(H,14,16)(H,17,18)/b9-5-,10-6+
InChIKeyQMDAORMJRXIESV-VTBWALSUSA-N
MW253.30 g/mol
LogP1.91
Rot. Bonds4

About 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid

1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 163903797) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID163903797
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C(=C\C=C/O)C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H19NO4/c1-10(6-5-9-15)11(16)14-13(12(17)18)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8H2,1H3,(H,14,16)(H,17,18)/b9-5-,10-6+
InChIKeyQMDAORMJRXIESV-VTBWALSUSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid (CID 163903797) is 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is C/C(=C\C=C/O)C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QMDAORMJRXIESV-VTBWALSUSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(6-5-9-15)11(16)14-13(12(17)18)7-3-2-4-8-13/h5-6,9,15H,2-4,7-8H2,1H3,(H,14,16)(H,17,18)/b9-5-,10-6+.
What are the key properties of 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163903797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).