6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid

C11H18O3 — CID 14471683

IUPAC6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C)(C(=O)O)C(CO)C1
InChIInChI=1S/C11H18O3/c1-7-4-9(6-12)11(3,10(13)14)5-8(7)2/h9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyMZJGAQNXVZJMBY-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds2

About 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid

6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 14471683) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID14471683
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C)(C(=O)O)C(CO)C1
InChIInChI=1S/C11H18O3/c1-7-4-9(6-12)11(3,10(13)14)5-8(7)2/h9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyMZJGAQNXVZJMBY-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 59110765
(1R)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 54380301
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
1-amino-3,4-dimethylcyclopent-3-ene-1-carboxylic acid
CID 167739303
2-[(1S,3S)-3-(hydroxymethyl)-2,2-dimethyl-5-methylidenecyclopentyl]acetic acid
CID 11019846
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 45084905
trans-(1S,2R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 55284582
(1R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 129318014
(1R)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
CID 130705827
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70114755
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid (CID 14471683) is 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C)(C(=O)O)C(CO)C1.
What is the InChIKey of 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MZJGAQNXVZJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-4-9(6-12)11(3,10(13)14)5-8(7)2/h9,12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid?
6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).