4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid

C11H16O2 — CID 89197532

IUPAC4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C11H16O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-5,8,10H,6-7H2,1-2H3,(H,12,13)
InChIKeyMNZFAGWZZDBPGU-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.62
Rot. Bonds3

About 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid

4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 89197532) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID89197532
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C11H16O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-5,8,10H,6-7H2,1-2H3,(H,12,13)
InChIKeyMNZFAGWZZDBPGU-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 89197532) is 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid is CC(C)CC1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MNZFAGWZZDBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-5,8,10H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid?
4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 89197532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).