3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid

C12H20O3 — CID 573001

IUPAC3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)(C)C(C(O)CC(=O)O)CC1
InChIInChI=1S/C12H20O3/c1-8-4-5-9(12(2,3)7-8)10(13)6-11(14)15/h7,9-10,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyBMCUDKLEKFRURO-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.20
Rot. Bonds3

About 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid

3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid (PubChem CID 573001) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid
PubChem CID573001
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)(C)C(C(O)CC(=O)O)CC1
InChIInChI=1S/C12H20O3/c1-8-4-5-9(12(2,3)7-8)10(13)6-11(14)15/h7,9-10,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyBMCUDKLEKFRURO-UHFFFAOYSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.20
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

(-)-Muqubilin A
CID 21600068
Muqubilin
CID 6436222
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Epimuqubilin A
CID 21600069
3-Hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 14241024
(2R)-2-[(3R,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 45267914
(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
(2R)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 168295433
Aikupikoxide A
CID 10002487
(+)-Muqubilone B
CID 25243536
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 98080849
Blumenol C
CID 14135400

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid (CID 573001) is 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid is CC1=CC(C)(C)C(C(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid?
The InChIKey is BMCUDKLEKFRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-4-5-9(12(2,3)7-8)10(13)6-11(14)15/h7,9-10,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid?
3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 573001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).