3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one

C18H34O3 — CID 14852567

IUPAC3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
SMILESCCCCCCCCCCCC(O)CC1OC(=O)C1CC
InChIInChI=1S/C18H34O3/c1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h15-17,19H,3-14H2,1-2H3
InChIKeyOLQWKGFSXJCZAZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.61
Rot. Bonds13

About 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one

3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one (PubChem CID 14852567) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one.

Molecular Properties

Compound Name3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
PubChem CID14852567
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
SMILESCCCCCCCCCCCC(O)CC1OC(=O)C1CC
InChIInChI=1S/C18H34O3/c1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h15-17,19H,3-14H2,1-2H3
InChIKeyOLQWKGFSXJCZAZ-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.61
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)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
(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
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one?
The IUPAC name of 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one (CID 14852567) is 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one.
What is the SMILES notation for 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one?
The canonical SMILES for 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one is CCCCCCCCCCCC(O)CC1OC(=O)C1CC.
What is the InChIKey of 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one?
The InChIKey is OLQWKGFSXJCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-5-6-7-8-9-10-11-12-13-15(19)14-17-16(4-2)18(20)21-17/h15-17,19H,3-14H2,1-2H3.
What are the key properties of 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one?
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one has a molecular weight of 298.47 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one is sourced from PubChem (CID 14852567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).