2,3-dihydroxypropyl octadecanoate;tetradecanoic acid

C35H70O6 — CID 159840935

IUPAC2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h20,22-23H,2-19H2,1H3;2-13H2,1H3,(H,15,16)
InChIKeyNOQZFYYHTPQGNW-UHFFFAOYSA-N
MW586.94 g/mol
LogP9.92
Rot. Bonds31

About 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid

2,3-dihydroxypropyl octadecanoate;tetradecanoic acid (PubChem CID 159840935) has the molecular formula C35H70O6 and a molecular weight of 586.94 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
PubChem CID159840935
Molecular FormulaC35H70O6
Molecular Weight586.94 g/mol
Exact Mass586.52
IUPAC Name2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h20,22-23H,2-19H2,1H3;2-13H2,1H3,(H,15,16)
InChIKeyNOQZFYYHTPQGNW-UHFFFAOYSA-N
XLogP9.92
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid (CID 159840935) is 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid?
The InChIKey is NOQZFYYHTPQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h20,22-23H,2-19H2,1H3;2-13H2,1H3,(H,15,16).
What are the key properties of 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid?
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid has a molecular weight of 586.94 g/mol, XLogP of 9.92, 31 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;tetradecanoic acid is sourced from PubChem (CID 159840935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).