benzyl 3,3,4-trimethylpentanoate

C15H22O2 — CID 162413973

IUPACbenzyl 3,3,4-trimethylpentanoate
SMILESCC(C)C(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-12(2)15(3,4)10-14(16)17-11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyCNXPYTQYMCJOIB-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.80
Rot. Bonds5

About benzyl 3,3,4-trimethylpentanoate

benzyl 3,3,4-trimethylpentanoate (PubChem CID 162413973) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is benzyl 3,3,4-trimethylpentanoate.

Molecular Properties

Compound Namebenzyl 3,3,4-trimethylpentanoate
PubChem CID162413973
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebenzyl 3,3,4-trimethylpentanoate
SMILESCC(C)C(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-12(2)15(3,4)10-14(16)17-11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyCNXPYTQYMCJOIB-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3,4-trimethylpentanoate?
The IUPAC name of benzyl 3,3,4-trimethylpentanoate (CID 162413973) is benzyl 3,3,4-trimethylpentanoate.
What is the SMILES notation for benzyl 3,3,4-trimethylpentanoate?
The canonical SMILES for benzyl 3,3,4-trimethylpentanoate is CC(C)C(C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3,4-trimethylpentanoate?
The InChIKey is CNXPYTQYMCJOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)15(3,4)10-14(16)17-11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of benzyl 3,3,4-trimethylpentanoate?
benzyl 3,3,4-trimethylpentanoate has a molecular weight of 234.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3,4-trimethylpentanoate is sourced from PubChem (CID 162413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).