[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate

C16H28O6 — CID 90450759

IUPAC[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16/h2,12-13,15-18,20H,1,3-11H2
InChIKeyIXCNCQJMDWROQQ-UHFFFAOYSA-N
MW316.39 g/mol
LogP0.93
Rot. Bonds11

About [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate

[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate (PubChem CID 90450759) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
PubChem CID90450759
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16/h2,12-13,15-18,20H,1,3-11H2
InChIKeyIXCNCQJMDWROQQ-UHFFFAOYSA-N
XLogP0.93
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate (CID 90450759) is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate.
What is the SMILES notation for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The canonical SMILES for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate is C=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O.
What is the InChIKey of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The InChIKey is IXCNCQJMDWROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16/h2,12-13,15-18,20H,1,3-11H2.
What are the key properties of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate has a molecular weight of 316.39 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate is sourced from PubChem (CID 90450759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).