2,4,4-trimethylcyclohexene-1-carboxylic acid

C10H16O2 — CID 11095026

IUPAC2,4,4-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyYTWWEINCKYNWLW-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.60
Rot. Bonds1

About 2,4,4-trimethylcyclohexene-1-carboxylic acid

2,4,4-trimethylcyclohexene-1-carboxylic acid (PubChem CID 11095026) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,4,4-trimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethylcyclohexene-1-carboxylic acid
PubChem CID11095026
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,4,4-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyYTWWEINCKYNWLW-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Perillic Acid
CID 1256
(S)-(-)-Perillic acid
CID 2724160
Perillic Acid (-)
CID 5702197
4-Methylcyclohex-1-ene-1-carboxylic acid
CID 219389
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
Chaetomellic Acid C
CID 10402440
1,3,4-Trimethylcyclohex-3-ene-1-carboxylic acid
CID 85968414
(3aR,5E,9Z,12aS)-1-isopropyl-3a,6-dimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 5316958
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
Crocusatin B
CID 9989926
Rehmapicrogenin
CID 15693863
2-Cyclohexylbut-2-enoic acid
CID 67419349

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethylcyclohexene-1-carboxylic acid (CID 11095026) is 2,4,4-trimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethylcyclohexene-1-carboxylic acid is CC1=C(C(=O)O)CCC(C)(C)C1.
What is the InChIKey of 2,4,4-trimethylcyclohexene-1-carboxylic acid?
The InChIKey is YTWWEINCKYNWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 2,4,4-trimethylcyclohexene-1-carboxylic acid?
2,4,4-trimethylcyclohexene-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 11095026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).