(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one

C24H42O3 — CID 154140005

IUPAC(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
SMILESCCCCCC=CCC=CCCCCCCCC(O)C[C@@H]1OC(=O)[C@H]1CC
InChIInChI=1S/C24H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20-23-22(4-2)24(26)27-23/h8-9,11-12,21-23,25H,3-7,10,13-20H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeySHSYYABUDFUDNQ-KXNJDZORSA-N
MW378.60 g/mol
LogP6.50
Rot. Bonds17

About (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one

(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one (PubChem CID 154140005) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
PubChem CID154140005
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
SMILESCCCCCC=CCC=CCCCCCCCC(O)C[C@@H]1OC(=O)[C@H]1CC
InChIInChI=1S/C24H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20-23-22(4-2)24(26)27-23/h8-9,11-12,21-23,25H,3-7,10,13-20H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeySHSYYABUDFUDNQ-KXNJDZORSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.50
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)-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-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)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
octacos-21-en-10-ol
CID 163011476
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
(Z)-tetracos-6-en-10-ol
CID 168947717
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 46831420

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one?
The IUPAC name of (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one (CID 154140005) is (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one?
The canonical SMILES for (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one is CCCCCC=CCC=CCCCCCCCC(O)C[C@@H]1OC(=O)[C@H]1CC.
What is the InChIKey of (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one?
The InChIKey is SHSYYABUDFUDNQ-KXNJDZORSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20-23-22(4-2)24(26)27-23/h8-9,11-12,21-23,25H,3-7,10,13-20H2,1-2H3/t21?,22-,23-/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one?
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one has a molecular weight of 378.60 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one is sourced from PubChem (CID 154140005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).