(2-acetyloxy-4-phenylbutyl) acetate

C14H18O4 — CID 15049204

IUPAC(2-acetyloxy-4-phenylbutyl) acetate
SMILESCC(=O)OCC(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O4/c1-11(15)17-10-14(18-12(2)16)9-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3
InChIKeyXUDAFJKPDGKUIQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.11
Rot. Bonds6

About (2-acetyloxy-4-phenylbutyl) acetate

(2-acetyloxy-4-phenylbutyl) acetate (PubChem CID 15049204) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2-acetyloxy-4-phenylbutyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-4-phenylbutyl) acetate
PubChem CID15049204
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2-acetyloxy-4-phenylbutyl) acetate
SMILESCC(=O)OCC(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O4/c1-11(15)17-10-14(18-12(2)16)9-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3
InChIKeyXUDAFJKPDGKUIQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[5-hydroxy-2-(2-phenylethyl)pentyl] acetate
CID 139794591
(1-acetamido-1,5-diphenylpentan-3-yl) acetate
CID 101129152
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
5-phenylpent-1-yn-3-yl acetate
CID 10035749
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
2-phenylethyl acetate
CID 7654
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
acetyl 2-methyl-4-phenylbutanoate
CID 174376937

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4-phenylbutyl) acetate?
The IUPAC name of (2-acetyloxy-4-phenylbutyl) acetate (CID 15049204) is (2-acetyloxy-4-phenylbutyl) acetate.
What is the SMILES notation for (2-acetyloxy-4-phenylbutyl) acetate?
The canonical SMILES for (2-acetyloxy-4-phenylbutyl) acetate is CC(=O)OCC(CCc1ccccc1)OC(C)=O.
What is the InChIKey of (2-acetyloxy-4-phenylbutyl) acetate?
The InChIKey is XUDAFJKPDGKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-11(15)17-10-14(18-12(2)16)9-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3.
What are the key properties of (2-acetyloxy-4-phenylbutyl) acetate?
(2-acetyloxy-4-phenylbutyl) acetate has a molecular weight of 250.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4-phenylbutyl) acetate is sourced from PubChem (CID 15049204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).