pentyl benzoate;2-propyloxirane

C17H26O3 — CID 174770371

IUPACpentyl benzoate;2-propyloxirane
SMILESCCCC1CO1.CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2.C5H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2-3-5-4-6-5/h4-6,8-9H,2-3,7,10H2,1H3;5H,2-4H2,1H3
InChIKeyYGQXATFKHKWOSR-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.22
Rot. Bonds7

About pentyl benzoate;2-propyloxirane

pentyl benzoate;2-propyloxirane (PubChem CID 174770371) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is pentyl benzoate;2-propyloxirane.

Molecular Properties

Compound Namepentyl benzoate;2-propyloxirane
PubChem CID174770371
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namepentyl benzoate;2-propyloxirane
SMILESCCCC1CO1.CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2.C5H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2-3-5-4-6-5/h4-6,8-9H,2-3,7,10H2,1H3;5H,2-4H2,1H3
InChIKeyYGQXATFKHKWOSR-UHFFFAOYSA-N
XLogP4.22
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
potassium;hexadecyl benzoate;hydride
CID 174392583
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
CID 10339995
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of pentyl benzoate;2-propyloxirane?
The IUPAC name of pentyl benzoate;2-propyloxirane (CID 174770371) is pentyl benzoate;2-propyloxirane.
What is the SMILES notation for pentyl benzoate;2-propyloxirane?
The canonical SMILES for pentyl benzoate;2-propyloxirane is CCCC1CO1.CCCCCOC(=O)c1ccccc1.
What is the InChIKey of pentyl benzoate;2-propyloxirane?
The InChIKey is YGQXATFKHKWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C5H10O/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-2-3-5-4-6-5/h4-6,8-9H,2-3,7,10H2,1H3;5H,2-4H2,1H3.
What are the key properties of pentyl benzoate;2-propyloxirane?
pentyl benzoate;2-propyloxirane has a molecular weight of 278.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl benzoate;2-propyloxirane is sourced from PubChem (CID 174770371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).