[(2S)-pentan-2-yl] benzoate

C12H16O2 — CID 101019298

IUPAC[(2S)-pentan-2-yl] benzoate
SMILESCCC[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyCOTNRKBHSLVYBC-JTQLQIEISA-N
MW192.26 g/mol
LogP3.03
Rot. Bonds4

About [(2S)-pentan-2-yl] benzoate

[(2S)-pentan-2-yl] benzoate (PubChem CID 101019298) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] benzoate
PubChem CID101019298
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(2S)-pentan-2-yl] benzoate
SMILESCCC[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyCOTNRKBHSLVYBC-JTQLQIEISA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzoyloxyheptan-2-yl benzoate
CID 21302116
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
1-hydroxybutyl benzoate
CID 23042733
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
4-benzoyloxypentanoic acid;phenol
CID 175108201
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] benzoate?
The IUPAC name of [(2S)-pentan-2-yl] benzoate (CID 101019298) is [(2S)-pentan-2-yl] benzoate.
What is the SMILES notation for [(2S)-pentan-2-yl] benzoate?
The canonical SMILES for [(2S)-pentan-2-yl] benzoate is CCC[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-pentan-2-yl] benzoate?
The InChIKey is COTNRKBHSLVYBC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] benzoate?
[(2S)-pentan-2-yl] benzoate has a molecular weight of 192.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] benzoate is sourced from PubChem (CID 101019298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).