3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one

C22H42O3 — CID 19794812

IUPAC3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
SMILESCCCCCCCCCCCCCCCCC1C(=O)OC1CC(C)O
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19(2)23)25-22(20)24/h19-21,23H,3-18H2,1-2H3
InChIKeyZVKQYXUKJCLBCC-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.17
Rot. Bonds17

About 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one

3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one (PubChem CID 19794812) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one.

Molecular Properties

Compound Name3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
PubChem CID19794812
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
SMILESCCCCCCCCCCCCCCCCC1C(=O)OC1CC(C)O
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19(2)23)25-22(20)24/h19-21,23H,3-18H2,1-2H3
InChIKeyZVKQYXUKJCLBCC-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834
(3S,4S)-3-hexyl-4-(2-hydroxytridec-5-enyl)oxetan-2-one
CID 173122595
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one?
The IUPAC name of 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one (CID 19794812) is 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one.
What is the SMILES notation for 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one?
The canonical SMILES for 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one is CCCCCCCCCCCCCCCCC1C(=O)OC1CC(C)O.
What is the InChIKey of 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one?
The InChIKey is ZVKQYXUKJCLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19(2)23)25-22(20)24/h19-21,23H,3-18H2,1-2H3.
What are the key properties of 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one?
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one has a molecular weight of 354.58 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one is sourced from PubChem (CID 19794812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).