4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid

C15H24O3 — CID 91110339

IUPAC4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCC(CO)(CCC1=CCC2CC1C2(C)C)C(=O)O
InChIInChI=1S/C15H24O3/c1-14(2)11-5-4-10(12(14)8-11)6-7-15(3,9-16)13(17)18/h4,11-12,16H,5-9H2,1-3H3,(H,17,18)
InChIKeyHJBXORFOMHIQAV-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.84
Rot. Bonds5

About 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid

4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 91110339) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid
PubChem CID91110339
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCC(CO)(CCC1=CCC2CC1C2(C)C)C(=O)O
InChIInChI=1S/C15H24O3/c1-14(2)11-5-4-10(12(14)8-11)6-7-15(3,9-16)13(17)18/h4,11-12,16H,5-9H2,1-3H3,(H,17,18)
InChIKeyHJBXORFOMHIQAV-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid with MolForge

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Related Compounds

Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
Heydenoic acid B
CID 146683539
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
CID 44150414
2-Cyclohexyl-2-geranylmalonic acid
CID 6443611
3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
CID 10729753
[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium
CID 134972573
methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 139039644
methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 139095690
methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 139095691
2-[(1S,4S)-4-(3-hydroxy-2,2-dimethylpropyl)-2-methylcyclopent-2-en-1-yl]acetic acid
CID 146167851
beta-Pinene derived alpha-hydroxymethyl ester
CID 155818715

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid (CID 91110339) is 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid is CC(CO)(CCC1=CCC2CC1C2(C)C)C(=O)O.
What is the InChIKey of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The InChIKey is HJBXORFOMHIQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)11-5-4-10(12(14)8-11)6-7-15(3,9-16)13(17)18/h4,11-12,16H,5-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 252.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 91110339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).