benzyl 3-methylbutanoate

C12H16O2 — CID 7651

IUPACbenzyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHVJKZICIMIWFCP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.78
Rot. Bonds4

About benzyl 3-methylbutanoate

benzyl 3-methylbutanoate (PubChem CID 7651) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is benzyl 3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 3-methylbutanoate
PubChem CID7651
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebenzyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHVJKZICIMIWFCP-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylbutanoate?
The IUPAC name of benzyl 3-methylbutanoate (CID 7651) is benzyl 3-methylbutanoate.
What is the SMILES notation for benzyl 3-methylbutanoate?
The canonical SMILES for benzyl 3-methylbutanoate is CC(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methylbutanoate?
The InChIKey is HVJKZICIMIWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of benzyl 3-methylbutanoate?
benzyl 3-methylbutanoate has a molecular weight of 192.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylbutanoate is sourced from PubChem (CID 7651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).