2-cyclohexa-1,5-dien-1-ylpropanoic acid

C9H12O2 — CID 58541102

IUPAC2-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESCC(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C9H12O2/c1-7(9(10)11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11)
InChIKeyXEWWJIXPPSZIRP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.98
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-ylpropanoic acid

2-cyclohexa-1,5-dien-1-ylpropanoic acid (PubChem CID 58541102) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylpropanoic acid
PubChem CID58541102
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESCC(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C9H12O2/c1-7(9(10)11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11)
InChIKeyXEWWJIXPPSZIRP-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Dihydro-2-methylbenzoic acid
CID 564581
(4E)-2-methylhex-4-enoic acid
CID 10290806
(4E)-2-ethylhex-4-enoic acid
CID 12923897
(Z)-3-methyl-3-heptenoic acid
CID 24805352
(E)-3-methyl-3-heptenoic acid
CID 24807772
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
(3E)-2,3-dimethyl-3-pentenoic acid
CID 14452499
4-Hexenoic acid, 2,5-dimethyl-
CID 549744
Methyl 2,4-cyclohexadiene-1-carboxylate
CID 556312
6-Octadienoic acid
CID 5367631

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylpropanoic acid (CID 58541102) is 2-cyclohexa-1,5-dien-1-ylpropanoic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylpropanoic acid is CC(C(=O)O)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The InChIKey is XEWWJIXPPSZIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(9(10)11)8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11).
What are the key properties of 2-cyclohexa-1,5-dien-1-ylpropanoic acid?
2-cyclohexa-1,5-dien-1-ylpropanoic acid has a molecular weight of 152.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 58541102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).