(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one

C20H36O3 — CID 173349382

IUPAC(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
SMILESCC=CC[C@@H]1C(=O)O[C@H]1CC(O)CCCCCCCCCCC
InChIInChI=1S/C20H36O3/c1-3-5-7-8-9-10-11-12-13-14-17(21)16-19-18(15-6-4-2)20(22)23-19/h4,6,17-19,21H,3,5,7-16H2,1-2H3/t17?,18-,19-/m0/s1
InChIKeyGNCPRJPXYGFOQZ-MNNMKWMVSA-N
MW324.51 g/mol
LogP5.17
Rot. Bonds14

About (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one

(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one (PubChem CID 173349382) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
PubChem CID173349382
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
SMILESCC=CC[C@@H]1C(=O)O[C@H]1CC(O)CCCCCCCCCCC
InChIInChI=1S/C20H36O3/c1-3-5-7-8-9-10-11-12-13-14-17(21)16-19-18(15-6-4-2)20(22)23-19/h4,6,17-19,21H,3,5,7-16H2,1-2H3/t17?,18-,19-/m0/s1
InChIKeyGNCPRJPXYGFOQZ-MNNMKWMVSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(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
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
(Z)-tridec-2-en-5-ol
CID 11564658
(E,5S)-tridec-2-en-5-ol
CID 87621618
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one (CID 173349382) is (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one is CC=CC[C@@H]1C(=O)O[C@H]1CC(O)CCCCCCCCCCC.
What is the InChIKey of (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one?
The InChIKey is GNCPRJPXYGFOQZ-MNNMKWMVSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-7-8-9-10-11-12-13-14-17(21)16-19-18(15-6-4-2)20(22)23-19/h4,6,17-19,21H,3,5,7-16H2,1-2H3/t17?,18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one?
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one has a molecular weight of 324.51 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one is sourced from PubChem (CID 173349382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).