(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate

C17H24O3 — CID 54028398

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
SMILESCC(C)C1(C)CCCC(OC(=O)c2ccccc2O)C1
InChIInChI=1S/C17H24O3/c1-12(2)17(3)10-6-7-13(11-17)20-16(19)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3
InChIKeyLDVKNUXUJGQGDI-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.15
Rot. Bonds3

About (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate

(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate (PubChem CID 54028398) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
PubChem CID54028398
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
SMILESCC(C)C1(C)CCCC(OC(=O)c2ccccc2O)C1
InChIInChI=1S/C17H24O3/c1-12(2)17(3)10-6-7-13(11-17)20-16(19)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3
InChIKeyLDVKNUXUJGQGDI-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate (CID 54028398) is (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate is CC(C)C1(C)CCCC(OC(=O)c2ccccc2O)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is LDVKNUXUJGQGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)17(3)10-6-7-13(11-17)20-16(19)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate?
(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 276.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 54028398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).