(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate

C17H22O4 — CID 11687880

IUPAC(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CCC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C17H22O4/c1-13(18)21-17(2,3)12-11-15(19)9-10-16(20)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyKIKJCTQDJGJJPX-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.34
Rot. Bonds8

About (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate

(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate (PubChem CID 11687880) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate
PubChem CID11687880
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CCC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C17H22O4/c1-13(18)21-17(2,3)12-11-15(19)9-10-16(20)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyKIKJCTQDJGJJPX-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
1,8-diphenyloctane-1,4,8-trione
CID 140639847
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
1-phenylnonane-1,4-dione
CID 570990
1,6-diphenylhexane-1,4-dione
CID 70896086
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
benzoic acid;tert-butyl acetate
CID 143820890
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
CID 173378675
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
2-methylbutan-2-yl N-(2,2-dimethyl-5-oxo-5-phenylpentyl)carbamate
CID 175630764
2-methylpentan-2-yl benzoate;hydrate
CID 162320835

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate?
The IUPAC name of (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate (CID 11687880) is (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate.
What is the SMILES notation for (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate?
The canonical SMILES for (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate is CC(=O)OC(C)(C)CCC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate?
The InChIKey is KIKJCTQDJGJJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-13(18)21-17(2,3)12-11-15(19)9-10-16(20)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3.
What are the key properties of (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate?
(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate has a molecular weight of 290.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate is sourced from PubChem (CID 11687880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).