2-pentyl-4-(2-phenylethyl)-2H-furan-5-one

C17H22O2 — CID 13177790

IUPAC2-pentyl-4-(2-phenylethyl)-2H-furan-5-one
SMILESCCCCCC1C=C(CCc2ccccc2)C(=O)O1
InChIInChI=1S/C17H22O2/c1-2-3-5-10-16-13-15(17(18)19-16)12-11-14-8-6-4-7-9-14/h4,6-9,13,16H,2-3,5,10-12H2,1H3
InChIKeyBXBKPNGFQQKPKP-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.05
Rot. Bonds7

About 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one

2-pentyl-4-(2-phenylethyl)-2H-furan-5-one (PubChem CID 13177790) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-pentyl-4-(2-phenylethyl)-2H-furan-5-one
PubChem CID13177790
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-pentyl-4-(2-phenylethyl)-2H-furan-5-one
SMILESCCCCCC1C=C(CCc2ccccc2)C(=O)O1
InChIInChI=1S/C17H22O2/c1-2-3-5-10-16-13-15(17(18)19-16)12-11-14-8-6-4-7-9-14/h4,6-9,13,16H,2-3,5,10-12H2,1H3
InChIKeyBXBKPNGFQQKPKP-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one?
The IUPAC name of 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one (CID 13177790) is 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one.
What is the SMILES notation for 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one?
The canonical SMILES for 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one is CCCCCC1C=C(CCc2ccccc2)C(=O)O1.
What is the InChIKey of 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one?
The InChIKey is BXBKPNGFQQKPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-5-10-16-13-15(17(18)19-16)12-11-14-8-6-4-7-9-14/h4,6-9,13,16H,2-3,5,10-12H2,1H3.
What are the key properties of 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one?
2-pentyl-4-(2-phenylethyl)-2H-furan-5-one has a molecular weight of 258.36 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4-(2-phenylethyl)-2H-furan-5-one is sourced from PubChem (CID 13177790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).