benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate

C15H18O3 — CID 170896754

IUPACbenzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate
SMILESO=C(CC12CC(C1)C2CO)OCc1ccccc1
InChIInChI=1S/C15H18O3/c16-9-13-12-6-15(13,7-12)8-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyKNVSBEKMGGPJAP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.14
Rot. Bonds5

About benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate

benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate (PubChem CID 170896754) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate
PubChem CID170896754
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebenzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate
SMILESO=C(CC12CC(C1)C2CO)OCc1ccccc1
InChIInChI=1S/C15H18O3/c16-9-13-12-6-15(13,7-12)8-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyKNVSBEKMGGPJAP-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The IUPAC name of benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate (CID 170896754) is benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate.
What is the SMILES notation for benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The canonical SMILES for benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate is O=C(CC12CC(C1)C2CO)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
The InChIKey is KNVSBEKMGGPJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-9-13-12-6-15(13,7-12)8-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2.
What are the key properties of benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate?
benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate has a molecular weight of 246.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate is sourced from PubChem (CID 170896754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).