[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate

C13H16O4 — CID 10823698

IUPAC[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
SMILESO=C(OCC1CC1(CO)CO)c1ccccc1
InChIInChI=1S/C13H16O4/c14-8-13(9-15)6-11(13)7-17-12(16)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2
InChIKeyMWRAPALDIDYSRI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.83
Rot. Bonds5

About [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate

[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate (PubChem CID 10823698) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
PubChem CID10823698
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
SMILESO=C(OCC1CC1(CO)CO)c1ccccc1
InChIInChI=1S/C13H16O4/c14-8-13(9-15)6-11(13)7-17-12(16)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2
InChIKeyMWRAPALDIDYSRI-UHFFFAOYSA-N
XLogP0.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525184
[(5S,14R)-14-(benzoyloxymethyl)-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-5-yl]methyl benzoate
CID 10625077
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
potassium hydroxymethyl benzoate
CID 22993318

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate?
The IUPAC name of [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate (CID 10823698) is [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate is O=C(OCC1CC1(CO)CO)c1ccccc1.
What is the InChIKey of [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate?
The InChIKey is MWRAPALDIDYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-8-13(9-15)6-11(13)7-17-12(16)10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2.
What are the key properties of [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate?
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate has a molecular weight of 236.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate is sourced from PubChem (CID 10823698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).