5-benzoyl-4-hexyloxolan-2-one

C17H22O3 — CID 101422836

IUPAC5-benzoyl-4-hexyloxolan-2-one
SMILESCCCCCCC1CC(=O)OC1C(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-2-3-4-6-11-14-12-15(18)20-17(14)16(19)13-9-7-5-8-10-13/h5,7-10,14,17H,2-4,6,11-12H2,1H3
InChIKeyGDZVZNMGFKDLNO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.77
Rot. Bonds7

About 5-benzoyl-4-hexyloxolan-2-one

5-benzoyl-4-hexyloxolan-2-one (PubChem CID 101422836) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-benzoyl-4-hexyloxolan-2-one.

Molecular Properties

Compound Name5-benzoyl-4-hexyloxolan-2-one
PubChem CID101422836
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name5-benzoyl-4-hexyloxolan-2-one
SMILESCCCCCCC1CC(=O)OC1C(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-2-3-4-6-11-14-12-15(18)20-17(14)16(19)13-9-7-5-8-10-13/h5,7-10,14,17H,2-4,6,11-12H2,1H3
InChIKeyGDZVZNMGFKDLNO-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.77
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

(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
4-dodecyloxetan-2-one
CID 90110174
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
cis-(1R,2R)-N-benzyl-2-octylcyclopropane-1-carboxamide
CID 98220206
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
hexane;1-phenylethanone
CID 160797049
(4S,5S)-4-(2-hydroxyethyl)-5-phenyloxolan-2-one
CID 11424286
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-hexyloxolan-2-one?
The IUPAC name of 5-benzoyl-4-hexyloxolan-2-one (CID 101422836) is 5-benzoyl-4-hexyloxolan-2-one.
What is the SMILES notation for 5-benzoyl-4-hexyloxolan-2-one?
The canonical SMILES for 5-benzoyl-4-hexyloxolan-2-one is CCCCCCC1CC(=O)OC1C(=O)c1ccccc1.
What is the InChIKey of 5-benzoyl-4-hexyloxolan-2-one?
The InChIKey is GDZVZNMGFKDLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-3-4-6-11-14-12-15(18)20-17(14)16(19)13-9-7-5-8-10-13/h5,7-10,14,17H,2-4,6,11-12H2,1H3.
What are the key properties of 5-benzoyl-4-hexyloxolan-2-one?
5-benzoyl-4-hexyloxolan-2-one has a molecular weight of 274.36 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-hexyloxolan-2-one is sourced from PubChem (CID 101422836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).