(4-oxo-1-phenylhexan-3-yl) acetate

C14H18O3 — CID 71337403

IUPAC(4-oxo-1-phenylhexan-3-yl) acetate
SMILESCCC(=O)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O3/c1-3-13(16)14(17-11(2)15)10-9-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3
InChIKeyUNCSFNJCYYUCSD-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.53
Rot. Bonds6

About (4-oxo-1-phenylhexan-3-yl) acetate

(4-oxo-1-phenylhexan-3-yl) acetate (PubChem CID 71337403) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4-oxo-1-phenylhexan-3-yl) acetate.

Molecular Properties

Compound Name(4-oxo-1-phenylhexan-3-yl) acetate
PubChem CID71337403
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(4-oxo-1-phenylhexan-3-yl) acetate
SMILESCCC(=O)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O3/c1-3-13(16)14(17-11(2)15)10-9-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3
InChIKeyUNCSFNJCYYUCSD-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
CID 11130694
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
acetyl 2-bromo-4-phenylbutanoate
CID 174462717
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[2-(cyclobutylidenemethyl)-5-phenylpent-1-en-3-yl] acetate
CID 102029933
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-phenylhexan-3-yl) acetate?
The IUPAC name of (4-oxo-1-phenylhexan-3-yl) acetate (CID 71337403) is (4-oxo-1-phenylhexan-3-yl) acetate.
What is the SMILES notation for (4-oxo-1-phenylhexan-3-yl) acetate?
The canonical SMILES for (4-oxo-1-phenylhexan-3-yl) acetate is CCC(=O)C(CCc1ccccc1)OC(C)=O.
What is the InChIKey of (4-oxo-1-phenylhexan-3-yl) acetate?
The InChIKey is UNCSFNJCYYUCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-13(16)14(17-11(2)15)10-9-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of (4-oxo-1-phenylhexan-3-yl) acetate?
(4-oxo-1-phenylhexan-3-yl) acetate has a molecular weight of 234.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-phenylhexan-3-yl) acetate is sourced from PubChem (CID 71337403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).