4-methoxypentyl benzoate

C13H18O3 — CID 177401647

IUPAC4-methoxypentyl benzoate
SMILESCOC(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-11(15-2)7-6-10-16-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNHWAEPQDPALRRY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.66
Rot. Bonds6

About 4-methoxypentyl benzoate

4-methoxypentyl benzoate (PubChem CID 177401647) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-methoxypentyl benzoate.

Molecular Properties

Compound Name4-methoxypentyl benzoate
PubChem CID177401647
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-methoxypentyl benzoate
SMILESCOC(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-11(15-2)7-6-10-16-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNHWAEPQDPALRRY-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.66
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

4-bromopentyl benzoate
CID 11288720
4-methylheptyl benzoate
CID 163114376
14-methylpentadecyl benzoate
CID 141181298
4,4-dichlorobutyl benzoate
CID 154188373
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
(111C)butyl benzoate
CID 11994383
5-methyldecyl benzoate
CID 100952637
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
3-aminopropyl benzoate;ethane
CID 144783067
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
CID 175732668

Frequently Asked Questions

What is the IUPAC name of 4-methoxypentyl benzoate?
The IUPAC name of 4-methoxypentyl benzoate (CID 177401647) is 4-methoxypentyl benzoate.
What is the SMILES notation for 4-methoxypentyl benzoate?
The canonical SMILES for 4-methoxypentyl benzoate is COC(C)CCCOC(=O)c1ccccc1.
What is the InChIKey of 4-methoxypentyl benzoate?
The InChIKey is NHWAEPQDPALRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(15-2)7-6-10-16-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 4-methoxypentyl benzoate?
4-methoxypentyl benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypentyl benzoate is sourced from PubChem (CID 177401647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).