3-oxotetradecanoic acid;propane-1,2,3-triol

C17H34O6 — CID 57347404

IUPAC3-oxotetradecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO
InChIInChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2
InChIKeyOBUIJXGSLHKGIH-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.28
Rot. Bonds14

About 3-oxotetradecanoic acid;propane-1,2,3-triol

3-oxotetradecanoic acid;propane-1,2,3-triol (PubChem CID 57347404) has the molecular formula C17H34O6 and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-oxotetradecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name3-oxotetradecanoic acid;propane-1,2,3-triol
PubChem CID57347404
Molecular FormulaC17H34O6
Molecular Weight334.45 g/mol
Exact Mass334.24
IUPAC Name3-oxotetradecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO
InChIInChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2
InChIKeyOBUIJXGSLHKGIH-UHFFFAOYSA-N
XLogP2.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 24699
Glyceryl Myristate
CID 79050
2-Palmitoylglycerol
CID 123409
(R)-3-hydroxytetradecanoic acid
CID 5288266
(+-)-3-Hydroxydodecanoic acid
CID 94216
1-Palmitoyl-sn-glycerol
CID 3084463
(3S)-3-hydroxyoctanoic acid
CID 11367166
1,2-Dipalmitoyl-sn-glycerol
CID 644078
1-Monopalmitin
CID 14900
3-Hydroxydecanoic acid
CID 26612
1-Pentadecanoyl-glycerol
CID 46879024
2-Monostearin
CID 79075

Frequently Asked Questions

What is the IUPAC name of 3-oxotetradecanoic acid;propane-1,2,3-triol?
The IUPAC name of 3-oxotetradecanoic acid;propane-1,2,3-triol (CID 57347404) is 3-oxotetradecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for 3-oxotetradecanoic acid;propane-1,2,3-triol?
The canonical SMILES for 3-oxotetradecanoic acid;propane-1,2,3-triol is CCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO.
What is the InChIKey of 3-oxotetradecanoic acid;propane-1,2,3-triol?
The InChIKey is OBUIJXGSLHKGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2.
What are the key properties of 3-oxotetradecanoic acid;propane-1,2,3-triol?
3-oxotetradecanoic acid;propane-1,2,3-triol has a molecular weight of 334.45 g/mol, XLogP of 2.28, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotetradecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 57347404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).