(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate

C16H22O3 — CID 70364620

IUPAC(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
SMILESCC1CC(OC(=O)c2ccccc2)CC(C)(C)C1O
InChIInChI=1S/C16H22O3/c1-11-9-13(10-16(2,3)14(11)17)19-15(18)12-7-5-4-6-8-12/h4-8,11,13-14,17H,9-10H2,1-3H3
InChIKeyAGRXJGYLNMSDGK-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.03
Rot. Bonds2

About (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate

(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate (PubChem CID 70364620) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate.

Molecular Properties

Compound Name(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
PubChem CID70364620
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
SMILESCC1CC(OC(=O)c2ccccc2)CC(C)(C)C1O
InChIInChI=1S/C16H22O3/c1-11-9-13(10-16(2,3)14(11)17)19-15(18)12-7-5-4-6-8-12/h4-8,11,13-14,17H,9-10H2,1-3H3
InChIKeyAGRXJGYLNMSDGK-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
CID 6945885
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
CID 130476048
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 22182242
(4-methoxycyclohexyl) benzoate
CID 101493670
[3-[methoxy(methyl)carbamoyl]cyclobutyl] benzoate
CID 176887704

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate?
The IUPAC name of (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate (CID 70364620) is (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate.
What is the SMILES notation for (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate?
The canonical SMILES for (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate is CC1CC(OC(=O)c2ccccc2)CC(C)(C)C1O.
What is the InChIKey of (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate?
The InChIKey is AGRXJGYLNMSDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-9-13(10-16(2,3)14(11)17)19-15(18)12-7-5-4-6-8-12/h4-8,11,13-14,17H,9-10H2,1-3H3.
What are the key properties of (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate?
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate is sourced from PubChem (CID 70364620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).