[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate

C14H16O3 — CID 146435073

IUPAC[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
SMILESO=C(OC1CC2(CO)CC1C2)c1ccccc1
InChIInChI=1S/C14H16O3/c15-9-14-6-11(7-14)12(8-14)17-13(16)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2
InChIKeyUMHDBCGZGVIWLI-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds3

About [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate

[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate (PubChem CID 146435073) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
PubChem CID146435073
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
SMILESO=C(OC1CC2(CO)CC1C2)c1ccccc1
InChIInChI=1S/C14H16O3/c15-9-14-6-11(7-14)12(8-14)17-13(16)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2
InChIKeyUMHDBCGZGVIWLI-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
CID 24837155
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate?
The IUPAC name of [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate (CID 146435073) is [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate?
The canonical SMILES for [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate is O=C(OC1CC2(CO)CC1C2)c1ccccc1.
What is the InChIKey of [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate?
The InChIKey is UMHDBCGZGVIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-9-14-6-11(7-14)12(8-14)17-13(16)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2.
What are the key properties of [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate?
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate is sourced from PubChem (CID 146435073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).