3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid

C10H16O3 — CID 15693864

IUPAC3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyIJTFWVKHFTZVSR-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.57
Rot. Bonds1

About 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid

3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid (PubChem CID 15693864) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
PubChem CID15693864
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyIJTFWVKHFTZVSR-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 156020176
Crocusatin H
CID 637013
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
CID 11095026
Robinlin
CID 10397832
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
(2E)-1-(3-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 5366075
Ochracene H
CID 95790322
(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 156010700
Crocusatin B
CID 9989926
1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
CID 10921468

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid (CID 15693864) is 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid is CC1=C(C(=O)O)C(C)(C)CCC1O.
What is the InChIKey of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid?
The InChIKey is IJTFWVKHFTZVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid?
3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 15693864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).