2-penta-1,3-dien-3-ylbutanedioic acid

C9H12O4 — CID 173235520

IUPAC2-penta-1,3-dien-3-ylbutanedioic acid
SMILESC=CC(=CC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-6(4-2)7(9(12)13)5-8(10)11/h3-4,7H,1,5H2,2H3,(H,10,11)(H,12,13)
InChIKeyINXZVCXGJAVTCG-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.29
Rot. Bonds5

About 2-penta-1,3-dien-3-ylbutanedioic acid

2-penta-1,3-dien-3-ylbutanedioic acid (PubChem CID 173235520) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-penta-1,3-dien-3-ylbutanedioic acid.

Molecular Properties

Compound Name2-penta-1,3-dien-3-ylbutanedioic acid
PubChem CID173235520
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-penta-1,3-dien-3-ylbutanedioic acid
SMILESC=CC(=CC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-6(4-2)7(9(12)13)5-8(10)11/h3-4,7H,1,5H2,2H3,(H,10,11)(H,12,13)
InChIKeyINXZVCXGJAVTCG-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
CID 165405192
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
2-cyanobutanedioic acid;prop-1-ene
CID 87687886
3-methylbutanoic acid;prop-2-enamide
CID 146306740
2-hydroxybutanedioic acid;prop-2-en-1-ol
CID 90283079
2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid
CID 101281431
(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
CID 165404947
2-(methylcarbamoyl)butanedioic acid
CID 163667054
2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
CID 165405457
2-prop-2-enoylsulfanylbutanedioic acid
CID 141440741
2-hydroxyacetic acid;prop-1-ene
CID 19035670

Frequently Asked Questions

What is the IUPAC name of 2-penta-1,3-dien-3-ylbutanedioic acid?
The IUPAC name of 2-penta-1,3-dien-3-ylbutanedioic acid (CID 173235520) is 2-penta-1,3-dien-3-ylbutanedioic acid.
What is the SMILES notation for 2-penta-1,3-dien-3-ylbutanedioic acid?
The canonical SMILES for 2-penta-1,3-dien-3-ylbutanedioic acid is C=CC(=CC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-penta-1,3-dien-3-ylbutanedioic acid?
The InChIKey is INXZVCXGJAVTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-6(4-2)7(9(12)13)5-8(10)11/h3-4,7H,1,5H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-penta-1,3-dien-3-ylbutanedioic acid?
2-penta-1,3-dien-3-ylbutanedioic acid has a molecular weight of 184.19 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-penta-1,3-dien-3-ylbutanedioic acid is sourced from PubChem (CID 173235520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).