[(3S)-4-acetyloxy-3-phenylbutyl] acetate

C14H18O4 — CID 100998511

IUPAC[(3S)-4-acetyloxy-3-phenylbutyl] acetate
SMILESCC(=O)OCC[C@H](COC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-11(15)17-9-8-14(10-18-12(2)16)13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyXQFPURBJZYMVCS-CQSZACIVSA-N
MW250.29 g/mol
LogP2.29
Rot. Bonds6

About [(3S)-4-acetyloxy-3-phenylbutyl] acetate

[(3S)-4-acetyloxy-3-phenylbutyl] acetate (PubChem CID 100998511) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(3S)-4-acetyloxy-3-phenylbutyl] acetate.

Molecular Properties

Compound Name[(3S)-4-acetyloxy-3-phenylbutyl] acetate
PubChem CID100998511
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(3S)-4-acetyloxy-3-phenylbutyl] acetate
SMILESCC(=O)OCC[C@H](COC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-11(15)17-9-8-14(10-18-12(2)16)13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyXQFPURBJZYMVCS-CQSZACIVSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
[(3R)-3-phenylbutyl] acetate
CID 12598598
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-phenylheptyl hydrogen carbonate
CID 67179630
[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
CID 90300540
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
[5-acetyloxy-3-(2-methoxyphenyl)pentyl] acetate
CID 51050664
bis(3-phenyldecyl) carbonate
CID 67180027

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-acetyloxy-3-phenylbutyl] acetate?
The IUPAC name of [(3S)-4-acetyloxy-3-phenylbutyl] acetate (CID 100998511) is [(3S)-4-acetyloxy-3-phenylbutyl] acetate.
What is the SMILES notation for [(3S)-4-acetyloxy-3-phenylbutyl] acetate?
The canonical SMILES for [(3S)-4-acetyloxy-3-phenylbutyl] acetate is CC(=O)OCC[C@H](COC(C)=O)c1ccccc1.
What is the InChIKey of [(3S)-4-acetyloxy-3-phenylbutyl] acetate?
The InChIKey is XQFPURBJZYMVCS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O4/c1-11(15)17-9-8-14(10-18-12(2)16)13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3S)-4-acetyloxy-3-phenylbutyl] acetate?
[(3S)-4-acetyloxy-3-phenylbutyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-acetyloxy-3-phenylbutyl] acetate is sourced from PubChem (CID 100998511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).