benzyl 3,4-dimethylhexanoate

C15H22O2 — CID 123356915

IUPACbenzyl 3,4-dimethylhexanoate
SMILESCCC(C)C(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)13(3)10-15(16)17-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeySKWFNWFJEYOYQO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.80
Rot. Bonds6

About benzyl 3,4-dimethylhexanoate

benzyl 3,4-dimethylhexanoate (PubChem CID 123356915) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is benzyl 3,4-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 3,4-dimethylhexanoate
PubChem CID123356915
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebenzyl 3,4-dimethylhexanoate
SMILESCCC(C)C(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)13(3)10-15(16)17-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeySKWFNWFJEYOYQO-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3-hydroxybutanoate
CID 562226
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl propanoate;hydrochloride
CID 140986165
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dimethylhexanoate?
The IUPAC name of benzyl 3,4-dimethylhexanoate (CID 123356915) is benzyl 3,4-dimethylhexanoate.
What is the SMILES notation for benzyl 3,4-dimethylhexanoate?
The canonical SMILES for benzyl 3,4-dimethylhexanoate is CCC(C)C(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,4-dimethylhexanoate?
The InChIKey is SKWFNWFJEYOYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(2)13(3)10-15(16)17-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of benzyl 3,4-dimethylhexanoate?
benzyl 3,4-dimethylhexanoate has a molecular weight of 234.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-dimethylhexanoate is sourced from PubChem (CID 123356915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).