2,6,6-Trimethylcyclohexene-1-carboxylic acid

C10H16O2 — CID 3013889

IUPAC2,6,6-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(CCC1)(C)C)C(=O)O
InChIInChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyXOQRKINTHIDGND-UHFFFAOYSA-N
MW168.23 g/mol
LogP2.50
Rot. Bonds1

About 2,6,6-Trimethylcyclohexene-1-carboxylic acid

2,6,6-Trimethylcyclohexene-1-carboxylic acid (PubChem CID 3013889) has the molecular formula C10H16O2 and a molecular weight of 168.23 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2,6,6-Trimethylcyclohexene-1-carboxylic acid
PubChem CID3013889
Molecular FormulaC10H16O2
Molecular Weight168.23 g/mol
Exact Mass168.12
IUPAC Name2,6,6-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(CCC1)(C)C)C(=O)O
InChIInChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyXOQRKINTHIDGND-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity236

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
CID 11095026
Chaetomellic Acid C
CID 10402440
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
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
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
2-Methyl-3-oxocyclohex-1-ene-1-carboxylic acid
CID 13389371

Frequently Asked Questions

What is the IUPAC name of 2,6,6-Trimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2,6,6-Trimethylcyclohexene-1-carboxylic acid (CID 3013889) is 2,6,6-trimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2,6,6-Trimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2,6,6-Trimethylcyclohexene-1-carboxylic acid is CC1=C(C(CCC1)(C)C)C(=O)O.
What is the InChIKey of 2,6,6-Trimethylcyclohexene-1-carboxylic acid?
The InChIKey is XOQRKINTHIDGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 2,6,6-Trimethylcyclohexene-1-carboxylic acid?
2,6,6-Trimethylcyclohexene-1-carboxylic acid has a molecular weight of 168.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-Trimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 3013889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).