4-methylheptyl benzoate

C15H22O2 — CID 163114376

IUPAC4-methylheptyl benzoate
SMILESCCCC(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3
InChIKeyVGOZVBMECGOUMG-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.06
Rot. Bonds7

About 4-methylheptyl benzoate

4-methylheptyl benzoate (PubChem CID 163114376) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-methylheptyl benzoate.

Molecular Properties

Compound Name4-methylheptyl benzoate
PubChem CID163114376
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-methylheptyl benzoate
SMILESCCCC(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3
InChIKeyVGOZVBMECGOUMG-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.06
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-methyldecyl benzoate
CID 100952637
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
4-methoxypentyl benzoate
CID 177401647
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
14-methylpentadecyl benzoate
CID 141181298
1,1'-biphenyl;butyl benzoate
CID 67401065
CID 172820816
CID 172820816
4,4-dichlorobutyl benzoate
CID 154188373

Frequently Asked Questions

What is the IUPAC name of 4-methylheptyl benzoate?
The IUPAC name of 4-methylheptyl benzoate (CID 163114376) is 4-methylheptyl benzoate.
What is the SMILES notation for 4-methylheptyl benzoate?
The canonical SMILES for 4-methylheptyl benzoate is CCCC(C)CCCOC(=O)c1ccccc1.
What is the InChIKey of 4-methylheptyl benzoate?
The InChIKey is VGOZVBMECGOUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3.
What are the key properties of 4-methylheptyl benzoate?
4-methylheptyl benzoate has a molecular weight of 234.34 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptyl benzoate is sourced from PubChem (CID 163114376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).