methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate

C17H24O3 — CID 158108660

IUPACmethyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(CC2CCC(C)(O)CC2)c1C
InChIInChI=1S/C17H24O3/c1-12-14(5-4-6-15(12)16(18)20-3)11-13-7-9-17(2,19)10-8-13/h4-6,13,19H,7-11H2,1-3H3
InChIKeyFQDNGBHGRQLRKU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.27
Rot. Bonds3

About methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate

methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate (PubChem CID 158108660) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate
PubChem CID158108660
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(CC2CCC(C)(O)CC2)c1C
InChIInChI=1S/C17H24O3/c1-12-14(5-4-6-15(12)16(18)20-3)11-13-7-9-17(2,19)10-8-13/h4-6,13,19H,7-11H2,1-3H3
InChIKeyFQDNGBHGRQLRKU-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate?
The IUPAC name of methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate (CID 158108660) is methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate is COC(=O)c1cccc(CC2CCC(C)(O)CC2)c1C.
What is the InChIKey of methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate?
The InChIKey is FQDNGBHGRQLRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-14(5-4-6-15(12)16(18)20-3)11-13-7-9-17(2,19)10-8-13/h4-6,13,19H,7-11H2,1-3H3.
What are the key properties of methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate?
methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate is sourced from PubChem (CID 158108660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).