2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid

C13H22O3 — CID 166769451

IUPAC2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(O)CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H22O3/c1-9-5-12(3,4)8-13(16,6-9)7-10(2)11(14)15/h9,16H,2,5-8H2,1,3-4H3,(H,14,15)
InChIKeyDGVSXAZYMWUIHS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.59
Rot. Bonds3

About 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid

2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid (PubChem CID 166769451) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid
PubChem CID166769451
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(O)CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H22O3/c1-9-5-12(3,4)8-13(16,6-9)7-10(2)11(14)15/h9,16H,2,5-8H2,1,3-4H3,(H,14,15)
InChIKeyDGVSXAZYMWUIHS-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid (CID 166769451) is 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid is C=C(CC1(O)CC(C)CC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid?
The InChIKey is DGVSXAZYMWUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-5-12(3,4)8-13(16,6-9)7-10(2)11(14)15/h9,16H,2,5-8H2,1,3-4H3,(H,14,15).
What are the key properties of 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid?
2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3,3,5-trimethylcyclohexyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 166769451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).