(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate

C17H24O3 — CID 2893

IUPAC(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
SMILESCC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKeyWZHCOOQXZCIUNC-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.48
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate

(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate (PubChem CID 2893) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
PubChem CID2893
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
SMILESCC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKeyWZHCOOQXZCIUNC-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
Ethyl mandelate
CID 13050
(+-)-Cyclohexylphenylglycolic acid
CID 97700
Methyl benzilate
CID 66159
(+-)-Methyl mandelate
CID 78066
Ethoxydiphenylacetic acid
CID 24119
Isoamyl mandelate
CID 95396
Benzyl mandelate
CID 13461
Methyl cyclopentylmandelate
CID 89233
Ethyl diphenylglycolate
CID 96261

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate (CID 2893) is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate is CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate?
The InChIKey is WZHCOOQXZCIUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate?
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate has a molecular weight of 276.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 2893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).