2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid

C11H18O3 — CID 10943463

IUPAC2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid
SMILESCC1=CCCC(O)(C(C)(C)C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-8-5-4-6-11(14,7-8)10(2,3)9(12)13/h5,14H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyXCXXBGUDJNCYML-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.96
Rot. Bonds2

About 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid

2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid (PubChem CID 10943463) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid
PubChem CID10943463
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid
SMILESCC1=CCCC(O)(C(C)(C)C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-8-5-4-6-11(14,7-8)10(2,3)9(12)13/h5,14H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyXCXXBGUDJNCYML-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid (CID 10943463) is 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid is CC1=CCCC(O)(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid?
The InChIKey is XCXXBGUDJNCYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-5-4-6-11(14,7-8)10(2,3)9(12)13/h5,14H,4,6-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid?
2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid has a molecular weight of 198.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methylcyclohex-3-en-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 10943463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).