2-methylpropyl 2-benzylbutanoate

C15H22O2 — CID 163514703

IUPAC2-methylpropyl 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C15H22O2/c1-4-14(15(16)17-11-12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyDFRRNGMVSUAEKT-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.45
Rot. Bonds6

About 2-methylpropyl 2-benzylbutanoate

2-methylpropyl 2-benzylbutanoate (PubChem CID 163514703) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-methylpropyl 2-benzylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-benzylbutanoate
PubChem CID163514703
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-methylpropyl 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C15H22O2/c1-4-14(15(16)17-11-12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyDFRRNGMVSUAEKT-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 2-benzylicosanoate
CID 70480410
CID 163877038
CID 163877038
alumane;3-benzylpentan-2-one
CID 174773852
2-methyldecyl 2-benzyloctanoate
CID 138503923
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
2-methylpropyl N-(2-amino-3-phenylpropyl)carbamate
CID 90766727
2-benzyl-4-methylpentanoic acid
CID 15416243
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-benzylbutanoate?
The IUPAC name of 2-methylpropyl 2-benzylbutanoate (CID 163514703) is 2-methylpropyl 2-benzylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-benzylbutanoate?
The canonical SMILES for 2-methylpropyl 2-benzylbutanoate is CCC(Cc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-benzylbutanoate?
The InChIKey is DFRRNGMVSUAEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-14(15(16)17-11-12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-benzylbutanoate?
2-methylpropyl 2-benzylbutanoate has a molecular weight of 234.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-benzylbutanoate is sourced from PubChem (CID 163514703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).