2-pent-1-enylbutanedioic acid

C9H14O4 — CID 85451754

IUPAC2-pent-1-enylbutanedioic acid
SMILESCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyCEIWIQNWCBWRQD-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds6

About 2-pent-1-enylbutanedioic acid

2-pent-1-enylbutanedioic acid (PubChem CID 85451754) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-pent-1-enylbutanedioic acid.

Molecular Properties

Compound Name2-pent-1-enylbutanedioic acid
PubChem CID85451754
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-pent-1-enylbutanedioic acid
SMILESCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyCEIWIQNWCBWRQD-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pent-1-enylbutanedioic 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

2-(2-Octen-1-yl)butanedioic acid
CID 3080890
Butanedioic acid, 2-(dodecen-1-yl)-
CID 5463970
1,4-Dihydro-2-methylbenzoic acid
CID 564581
Dodecenylsuccinic acid
CID 166693
Dec-1-enylsuccinic acid
CID 6365755
(4E)-2-methylhex-4-enoic acid
CID 10290806
(4E)-2-ethylhex-4-enoic acid
CID 12923897
Hexadecenylsuccinic acid
CID 5780145
2-Ethylpent-3-enoic acid
CID 54141565
(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
CID 162985877
1,2-Dihydrophthalic acid
CID 89904
Tetradec-1-enylsuccinic acid
CID 6365756

Frequently Asked Questions

What is the IUPAC name of 2-pent-1-enylbutanedioic acid?
The IUPAC name of 2-pent-1-enylbutanedioic acid (CID 85451754) is 2-pent-1-enylbutanedioic acid.
What is the SMILES notation for 2-pent-1-enylbutanedioic acid?
The canonical SMILES for 2-pent-1-enylbutanedioic acid is CCCC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-pent-1-enylbutanedioic acid?
The InChIKey is CEIWIQNWCBWRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-pent-1-enylbutanedioic acid?
2-pent-1-enylbutanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-1-enylbutanedioic acid is sourced from PubChem (CID 85451754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).