3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid

C13H22O3 — CID 66324045

IUPAC3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid
SMILESCC(C)=C1CCC(C)CC1(O)CCC(=O)O
InChIInChI=1S/C13H22O3/c1-9(2)11-5-4-10(3)8-13(11,16)7-6-12(14)15/h10,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyUYFBJEGMXNTYQI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.74
Rot. Bonds3

About 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid

3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid (PubChem CID 66324045) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid
PubChem CID66324045
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid
SMILESCC(C)=C1CCC(C)CC1(O)CCC(=O)O
InChIInChI=1S/C13H22O3/c1-9(2)11-5-4-10(3)8-13(11,16)7-6-12(14)15/h10,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyUYFBJEGMXNTYQI-UHFFFAOYSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.74
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 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid?
The IUPAC name of 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid (CID 66324045) is 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid.
What is the SMILES notation for 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid?
The canonical SMILES for 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid is CC(C)=C1CCC(C)CC1(O)CCC(=O)O.
What is the InChIKey of 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid?
The InChIKey is UYFBJEGMXNTYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)11-5-4-10(3)8-13(11,16)7-6-12(14)15/h10,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid?
3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid is sourced from PubChem (CID 66324045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).