(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate

C19H24O3 — CID 71325361

IUPAC(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
SMILESCC(=CCCC(C)=CCOC(=O)c1ccccc1)CCC=O
InChIInChI=1S/C19H24O3/c1-16(10-7-14-20)8-6-9-17(2)13-15-22-19(21)18-11-4-3-5-12-18/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3
InChIKeyMOSKWLLUTJXZCP-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.50
Rot. Bonds9

About (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate

(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate (PubChem CID 71325361) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate.

Molecular Properties

Compound Name(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
PubChem CID71325361
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
SMILESCC(=CCCC(C)=CCOC(=O)c1ccccc1)CCC=O
InChIInChI=1S/C19H24O3/c1-16(10-7-14-20)8-6-9-17(2)13-15-22-19(21)18-11-4-3-5-12-18/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3
InChIKeyMOSKWLLUTJXZCP-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate
CID 101245859
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
sodium;hydride;2-oxoethyl benzoate
CID 173453150
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[(E)-but-2-enyl] benzoate
CID 5352600
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860
5-oxopentyl benzoate
CID 569875

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate?
The IUPAC name of (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate (CID 71325361) is (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate.
What is the SMILES notation for (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate?
The canonical SMILES for (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate is CC(=CCCC(C)=CCOC(=O)c1ccccc1)CCC=O.
What is the InChIKey of (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate?
The InChIKey is MOSKWLLUTJXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-16(10-7-14-20)8-6-9-17(2)13-15-22-19(21)18-11-4-3-5-12-18/h3-5,8,11-14H,6-7,9-10,15H2,1-2H3.
What are the key properties of (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate?
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate has a molecular weight of 300.40 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate is sourced from PubChem (CID 71325361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).