4,4-dimethylpentyl benzoate

C14H20O2 — CID 138733970

IUPAC4,4-dimethylpentyl benzoate
SMILESCC(C)(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-14(2,3)10-7-11-16-13(15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyKCQXLJXXRTVGGY-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.67
Rot. Bonds4

About 4,4-dimethylpentyl benzoate

4,4-dimethylpentyl benzoate (PubChem CID 138733970) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4,4-dimethylpentyl benzoate.

Molecular Properties

Compound Name4,4-dimethylpentyl benzoate
PubChem CID138733970
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4,4-dimethylpentyl benzoate
SMILESCC(C)(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-14(2,3)10-7-11-16-13(15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyKCQXLJXXRTVGGY-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
(111C)butyl benzoate
CID 11994383
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl benzoate?
The IUPAC name of 4,4-dimethylpentyl benzoate (CID 138733970) is 4,4-dimethylpentyl benzoate.
What is the SMILES notation for 4,4-dimethylpentyl benzoate?
The canonical SMILES for 4,4-dimethylpentyl benzoate is CC(C)(C)CCCOC(=O)c1ccccc1.
What is the InChIKey of 4,4-dimethylpentyl benzoate?
The InChIKey is KCQXLJXXRTVGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(2,3)10-7-11-16-13(15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 4,4-dimethylpentyl benzoate?
4,4-dimethylpentyl benzoate has a molecular weight of 220.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl benzoate is sourced from PubChem (CID 138733970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).