[(3R)-3-phenylbutyl] acetate

C12H16O2 — CID 12598598

IUPAC[(3R)-3-phenylbutyl] acetate
SMILESCC(=O)OCC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyDCQSJWISXFTJAP-SNVBAGLBSA-N
MW192.26 g/mol
LogP2.74
Rot. Bonds4

About [(3R)-3-phenylbutyl] acetate

[(3R)-3-phenylbutyl] acetate (PubChem CID 12598598) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(3R)-3-phenylbutyl] acetate.

Molecular Properties

Compound Name[(3R)-3-phenylbutyl] acetate
PubChem CID12598598
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(3R)-3-phenylbutyl] acetate
SMILESCC(=O)OCC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyDCQSJWISXFTJAP-SNVBAGLBSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-phenylpropyl] acetate
CID 10261650
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
3-[4-(4-acetylphenyl)phenyl]butyl acetate
CID 139763470
3-phenylbutyl N-(2-acetamidoethyl)carbamate
CID 6734518
3-phenylbutyl pentanoate
CID 101292557
2-[methyl(2-phenylpropyl)amino]ethyl acetate
CID 24838009
3-phenylbutoxymethanedithioic acid
CID 87458126
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate
CID 85223537
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-phenylbutyl] acetate?
The IUPAC name of [(3R)-3-phenylbutyl] acetate (CID 12598598) is [(3R)-3-phenylbutyl] acetate.
What is the SMILES notation for [(3R)-3-phenylbutyl] acetate?
The canonical SMILES for [(3R)-3-phenylbutyl] acetate is CC(=O)OCC[C@@H](C)c1ccccc1.
What is the InChIKey of [(3R)-3-phenylbutyl] acetate?
The InChIKey is DCQSJWISXFTJAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of [(3R)-3-phenylbutyl] acetate?
[(3R)-3-phenylbutyl] acetate has a molecular weight of 192.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-phenylbutyl] acetate is sourced from PubChem (CID 12598598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).