(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one

C22H40O3 — CID 101414834

IUPAC(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
SMILESCCCCCCC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h12-13,19-21,23H,3-11,14-18H2,1-2H3/b13-12+/t19-,20+,21+/m1/s1
InChIKeyFRSRRPYDOYLOGF-PVLSANPWSA-N
MW352.56 g/mol
LogP5.95
Rot. Bonds16

About (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one (PubChem CID 101414834) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
PubChem CID101414834
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
SMILESCCCCCCC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h12-13,19-21,23H,3-11,14-18H2,1-2H3/b13-12+/t19-,20+,21+/m1/s1
InChIKeyFRSRRPYDOYLOGF-PVLSANPWSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.95
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

(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)-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
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate
CID 173122462
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
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 (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one (CID 101414834) is (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one is CCCCCCC/C=C/CC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one?
The InChIKey is FRSRRPYDOYLOGF-PVLSANPWSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h12-13,19-21,23H,3-11,14-18H2,1-2H3/b13-12+/t19-,20+,21+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one has a molecular weight of 352.56 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one is sourced from PubChem (CID 101414834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).