methanol;pentyl benzoate

C13H20O3 — CID 175222419

IUPACmethanol;pentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1.CO
InChIInChI=1S/C12H16O2.CH4O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2/h4-6,8-9H,2-3,7,10H2,1H3;2H,1H3
InChIKeyJYGHUQYYSJQQGG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds5

About methanol;pentyl benzoate

methanol;pentyl benzoate (PubChem CID 175222419) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methanol;pentyl benzoate.

Molecular Properties

Compound Namemethanol;pentyl benzoate
PubChem CID175222419
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethanol;pentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1.CO
InChIInChI=1S/C12H16O2.CH4O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2/h4-6,8-9H,2-3,7,10H2,1H3;2H,1H3
InChIKeyJYGHUQYYSJQQGG-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
1,1'-biphenyl;butyl benzoate
CID 67401065
5-methyldecyl benzoate
CID 100952637
sodium;dodecyl benzoate;benzoate
CID 146467201

Frequently Asked Questions

What is the IUPAC name of methanol;pentyl benzoate?
The IUPAC name of methanol;pentyl benzoate (CID 175222419) is methanol;pentyl benzoate.
What is the SMILES notation for methanol;pentyl benzoate?
The canonical SMILES for methanol;pentyl benzoate is CCCCCOC(=O)c1ccccc1.CO.
What is the InChIKey of methanol;pentyl benzoate?
The InChIKey is JYGHUQYYSJQQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.CH4O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2/h4-6,8-9H,2-3,7,10H2,1H3;2H,1H3.
What are the key properties of methanol;pentyl benzoate?
methanol;pentyl benzoate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;pentyl benzoate is sourced from PubChem (CID 175222419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).