5-oxononyl 4-methylbenzoate

C17H24O3 — CID 102035824

IUPAC5-oxononyl 4-methylbenzoate
SMILESCCCCC(=O)CCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O3/c1-3-4-7-16(18)8-5-6-13-20-17(19)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKeyJQQAVOLPUCGLIR-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.08
Rot. Bonds9

About 5-oxononyl 4-methylbenzoate

5-oxononyl 4-methylbenzoate (PubChem CID 102035824) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-oxononyl 4-methylbenzoate.

Molecular Properties

Compound Name5-oxononyl 4-methylbenzoate
PubChem CID102035824
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name5-oxononyl 4-methylbenzoate
SMILESCCCCC(=O)CCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O3/c1-3-4-7-16(18)8-5-6-13-20-17(19)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKeyJQQAVOLPUCGLIR-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.08
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

triacontyl 4-methylbenzoate
CID 151561667
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
CID 58757911
octadecyl 4-bromobenzoate
CID 543643
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 5-oxononyl 4-methylbenzoate?
The IUPAC name of 5-oxononyl 4-methylbenzoate (CID 102035824) is 5-oxononyl 4-methylbenzoate.
What is the SMILES notation for 5-oxononyl 4-methylbenzoate?
The canonical SMILES for 5-oxononyl 4-methylbenzoate is CCCCC(=O)CCCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of 5-oxononyl 4-methylbenzoate?
The InChIKey is JQQAVOLPUCGLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-7-16(18)8-5-6-13-20-17(19)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 5-oxononyl 4-methylbenzoate?
5-oxononyl 4-methylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxononyl 4-methylbenzoate is sourced from PubChem (CID 102035824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).