(4-hydroxy-4-methylcyclohexyl) benzoate

C14H18O3 — CID 13082683

IUPAC(4-hydroxy-4-methylcyclohexyl) benzoate
SMILESCC1(O)CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18O3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3
InChIKeyMXJROQASBUNWGE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.54
Rot. Bonds2

About (4-hydroxy-4-methylcyclohexyl) benzoate

(4-hydroxy-4-methylcyclohexyl) benzoate (PubChem CID 13082683) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4-hydroxy-4-methylcyclohexyl) benzoate.

Molecular Properties

Compound Name(4-hydroxy-4-methylcyclohexyl) benzoate
PubChem CID13082683
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(4-hydroxy-4-methylcyclohexyl) benzoate
SMILESCC1(O)CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18O3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3
InChIKeyMXJROQASBUNWGE-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxycyclohexyl) benzoate
CID 101493670
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate
CID 118160799
(4,4-dimethylcyclohexyl) 3-aminobenzoate
CID 114341469
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
CID 11160510

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylcyclohexyl) benzoate?
The IUPAC name of (4-hydroxy-4-methylcyclohexyl) benzoate (CID 13082683) is (4-hydroxy-4-methylcyclohexyl) benzoate.
What is the SMILES notation for (4-hydroxy-4-methylcyclohexyl) benzoate?
The canonical SMILES for (4-hydroxy-4-methylcyclohexyl) benzoate is CC1(O)CCC(OC(=O)c2ccccc2)CC1.
What is the InChIKey of (4-hydroxy-4-methylcyclohexyl) benzoate?
The InChIKey is MXJROQASBUNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3.
What are the key properties of (4-hydroxy-4-methylcyclohexyl) benzoate?
(4-hydroxy-4-methylcyclohexyl) benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylcyclohexyl) benzoate is sourced from PubChem (CID 13082683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).