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

C19H38O6 — CID 133082060

IUPAC3-oxohexadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO
InChIInChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2
InChIKeyHHAVRMJJTUPTJX-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.06
Rot. Bonds16

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

3-oxohexadecanoic acid;propane-1,2,3-triol (PubChem CID 133082060) has the molecular formula C19H38O6 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-oxohexadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name3-oxohexadecanoic acid;propane-1,2,3-triol
PubChem CID133082060
Molecular FormulaC19H38O6
Molecular Weight362.51 g/mol
Exact Mass362.27
IUPAC Name3-oxohexadecanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO
InChIInChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2
InChIKeyHHAVRMJJTUPTJX-UHFFFAOYSA-N
XLogP3.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 3-oxohexadecanoic acid;propane-1,2,3-triol?
The IUPAC name of 3-oxohexadecanoic acid;propane-1,2,3-triol (CID 133082060) is 3-oxohexadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for 3-oxohexadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for 3-oxohexadecanoic acid;propane-1,2,3-triol is CCCCCCCCCCCCCC(=O)CC(=O)O.OCC(O)CO.
What is the InChIKey of 3-oxohexadecanoic acid;propane-1,2,3-triol?
The InChIKey is HHAVRMJJTUPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2.
What are the key properties of 3-oxohexadecanoic acid;propane-1,2,3-triol?
3-oxohexadecanoic acid;propane-1,2,3-triol has a molecular weight of 362.51 g/mol, XLogP of 3.06, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 133082060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).