(3,4-dihydroxy-4-phenylbutyl) acetate

C12H16O4 — CID 123233142

IUPAC(3,4-dihydroxy-4-phenylbutyl) acetate
SMILESCC(=O)OCCC(O)C(O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)16-8-7-11(14)12(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3
InChIKeyMWPRTMVJSZDQKV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.03
Rot. Bonds5

About (3,4-dihydroxy-4-phenylbutyl) acetate

(3,4-dihydroxy-4-phenylbutyl) acetate (PubChem CID 123233142) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3,4-dihydroxy-4-phenylbutyl) acetate.

Molecular Properties

Compound Name(3,4-dihydroxy-4-phenylbutyl) acetate
PubChem CID123233142
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3,4-dihydroxy-4-phenylbutyl) acetate
SMILESCC(=O)OCCC(O)C(O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)16-8-7-11(14)12(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3
InChIKeyMWPRTMVJSZDQKV-UHFFFAOYSA-N
XLogP1.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
[(3R)-3-phenylbutyl] acetate
CID 12598598
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
CID 117066355
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate
CID 85223537
2-[methyl(2-phenylpropyl)amino]ethyl acetate
CID 24838009
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-4-phenylbutyl) acetate?
The IUPAC name of (3,4-dihydroxy-4-phenylbutyl) acetate (CID 123233142) is (3,4-dihydroxy-4-phenylbutyl) acetate.
What is the SMILES notation for (3,4-dihydroxy-4-phenylbutyl) acetate?
The canonical SMILES for (3,4-dihydroxy-4-phenylbutyl) acetate is CC(=O)OCCC(O)C(O)c1ccccc1.
What is the InChIKey of (3,4-dihydroxy-4-phenylbutyl) acetate?
The InChIKey is MWPRTMVJSZDQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)16-8-7-11(14)12(15)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3.
What are the key properties of (3,4-dihydroxy-4-phenylbutyl) acetate?
(3,4-dihydroxy-4-phenylbutyl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-4-phenylbutyl) acetate is sourced from PubChem (CID 123233142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).