(1,4-dioxo-5-phenylhexan-2-yl) acetate

C14H16O4 — CID 139212766

IUPAC(1,4-dioxo-5-phenylhexan-2-yl) acetate
SMILESCC(=O)OC(C=O)CC(=O)C(C)c1ccccc1
InChIInChI=1S/C14H16O4/c1-10(12-6-4-3-5-7-12)14(17)8-13(9-15)18-11(2)16/h3-7,9-10,13H,8H2,1-2H3
InChIKeyYFXMFHDDEIPDDD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.88
Rot. Bonds6

About (1,4-dioxo-5-phenylhexan-2-yl) acetate

(1,4-dioxo-5-phenylhexan-2-yl) acetate (PubChem CID 139212766) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1,4-dioxo-5-phenylhexan-2-yl) acetate.

Molecular Properties

Compound Name(1,4-dioxo-5-phenylhexan-2-yl) acetate
PubChem CID139212766
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1,4-dioxo-5-phenylhexan-2-yl) acetate
SMILESCC(=O)OC(C=O)CC(=O)C(C)c1ccccc1
InChIInChI=1S/C14H16O4/c1-10(12-6-4-3-5-7-12)14(17)8-13(9-15)18-11(2)16/h3-7,9-10,13H,8H2,1-2H3
InChIKeyYFXMFHDDEIPDDD-UHFFFAOYSA-N
XLogP1.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
1-phenylpropyl 2-phenylpropanoate
CID 174489936
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[(1S)-1-phenylpentyl] acetate
CID 12651064

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-5-phenylhexan-2-yl) acetate?
The IUPAC name of (1,4-dioxo-5-phenylhexan-2-yl) acetate (CID 139212766) is (1,4-dioxo-5-phenylhexan-2-yl) acetate.
What is the SMILES notation for (1,4-dioxo-5-phenylhexan-2-yl) acetate?
The canonical SMILES for (1,4-dioxo-5-phenylhexan-2-yl) acetate is CC(=O)OC(C=O)CC(=O)C(C)c1ccccc1.
What is the InChIKey of (1,4-dioxo-5-phenylhexan-2-yl) acetate?
The InChIKey is YFXMFHDDEIPDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(12-6-4-3-5-7-12)14(17)8-13(9-15)18-11(2)16/h3-7,9-10,13H,8H2,1-2H3.
What are the key properties of (1,4-dioxo-5-phenylhexan-2-yl) acetate?
(1,4-dioxo-5-phenylhexan-2-yl) acetate has a molecular weight of 248.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-5-phenylhexan-2-yl) acetate is sourced from PubChem (CID 139212766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).