2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol

C14H26O3 — CID 70576919

IUPAC2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CCO
InChIInChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,13-15H,2-6,9-12H2,1H3/t13-,14+/m1/s1
InChIKeySSUKDQCFODTAIE-KGLIPLIRSA-N
MW242.36 g/mol
LogP2.88
Rot. Bonds8

About 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol

2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol (PubChem CID 70576919) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol
PubChem CID70576919
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CCO
InChIInChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,13-15H,2-6,9-12H2,1H3/t13-,14+/m1/s1
InChIKeySSUKDQCFODTAIE-KGLIPLIRSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol?
The IUPAC name of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol (CID 70576919) is 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol.
What is the SMILES notation for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol?
The canonical SMILES for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol is CCCCCCC=C[C@@H]1OCOC[C@H]1CCO.
What is the InChIKey of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol?
The InChIKey is SSUKDQCFODTAIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,13-15H,2-6,9-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol?
2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol has a molecular weight of 242.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol is sourced from PubChem (CID 70576919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).