2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid

C10H14O2 — CID 123730248

IUPAC2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C10H14O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3,(H,11,12)
InChIKeyWTUUZDYTNKYUPI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid

2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid (PubChem CID 123730248) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid
PubChem CID123730248
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C10H14O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3,(H,11,12)
InChIKeyWTUUZDYTNKYUPI-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,5-Trimethylhex-4-enoic acid
CID 550173
1,4-Dihydro-2-methylbenzoic acid
CID 564581
(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
CID 162985877
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
2-ethyl-3E-hexenoic acid
CID 5282664
(1R)-cyclohexa-2,4-diene-1-carboxylic acid
CID 12625511
(E)-6,6-dimethylhept-3-enoic acid
CID 12688313
1,2-Dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 14223613
Dihydrobenzoic acid
CID 12625499
CID 12625522
CID 12625522
(E)-2,2-dimethylhex-4-enoic acid
CID 12923899
3,4-Dihydrophenylacetic acid
CID 17877852

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid (CID 123730248) is 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid is CC(C)(C(=O)O)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid?
The InChIKey is WTUUZDYTNKYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid?
2-cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.37, 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-yl-2-methylpropanoic acid is sourced from PubChem (CID 123730248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).