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

C14H21NO3 — CID 43341626

IUPAC1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H21NO3/c1-2-3-6-9-12(16)15-14(13(17)18)10-7-4-5-8-11-14/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-6+
InChIKeyPBKHELVSYODUOQ-SYWUFUJHSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds4

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

1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 43341626) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID43341626
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
SMILESC/C=C/C=C/C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H21NO3/c1-2-3-6-9-12(16)15-14(13(17)18)10-7-4-5-8-11-14/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-6+
InChIKeyPBKHELVSYODUOQ-SYWUFUJHSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
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 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-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

Related Compounds

1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 115910186
1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163116
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
CID 43360670
(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
CID 47144364
(E)-N-(1-methylcyclohexyl)but-2-enamide
CID 143504839
1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
CID 43360673
1-[(2,2-dimethylcyclopropanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 106703045
1-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 120666263
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156

Frequently Asked Questions

What is the IUPAC name of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid (CID 43341626) is 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid is C/C=C/C=C/C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PBKHELVSYODUOQ-SYWUFUJHSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-6-9-12(16)15-14(13(17)18)10-7-4-5-8-11-14/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,15,16)(H,17,18)/b3-2+,9-6+.
What are the key properties of 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid?
1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.41, 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43341626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).