7-methyloctyl 4-oxo-4-phenylbutanoate

C19H28O3 — CID 123479045

IUPAC7-methyloctyl 4-oxo-4-phenylbutanoate
SMILESCC(C)CCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H28O3/c1-16(2)10-6-3-4-9-15-22-19(21)14-13-18(20)17-11-7-5-8-12-17/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyDOIZVGYGIXSZCI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.80
Rot. Bonds11

About 7-methyloctyl 4-oxo-4-phenylbutanoate

7-methyloctyl 4-oxo-4-phenylbutanoate (PubChem CID 123479045) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 7-methyloctyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name7-methyloctyl 4-oxo-4-phenylbutanoate
PubChem CID123479045
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name7-methyloctyl 4-oxo-4-phenylbutanoate
SMILESCC(C)CCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H28O3/c1-16(2)10-6-3-4-9-15-22-19(21)14-13-18(20)17-11-7-5-8-12-17/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyDOIZVGYGIXSZCI-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
18-methyl-1-phenylnonadecan-1-one
CID 141198244
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
8-methylnonyl 3-phenylpropanoate
CID 129279386
14-methylpentadecyl benzoate
CID 141181298
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
6-methyl-1-phenylheptan-1-one
CID 64505975
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
12-methyltridecyl 11-methyldodecanoate
CID 118937186
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 4-oxo-4-phenylbutanoate?
The IUPAC name of 7-methyloctyl 4-oxo-4-phenylbutanoate (CID 123479045) is 7-methyloctyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for 7-methyloctyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for 7-methyloctyl 4-oxo-4-phenylbutanoate is CC(C)CCCCCCOC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 7-methyloctyl 4-oxo-4-phenylbutanoate?
The InChIKey is DOIZVGYGIXSZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-16(2)10-6-3-4-9-15-22-19(21)14-13-18(20)17-11-7-5-8-12-17/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3.
What are the key properties of 7-methyloctyl 4-oxo-4-phenylbutanoate?
7-methyloctyl 4-oxo-4-phenylbutanoate has a molecular weight of 304.43 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 123479045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).