2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid

C31H62O6 — CID 175248867

IUPAC2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C10H20O2/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;1-10(2,3)8-6-4-5-7-9(11)12/h20,22-23H,2-19H2,1H3;4-8H2,1-3H3,(H,11,12)
InChIKeySQCBENALACUOJX-UHFFFAOYSA-N
MW530.83 g/mol
LogP8.21
Rot. Bonds24

About 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid

2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid (PubChem CID 175248867) has the molecular formula C31H62O6 and a molecular weight of 530.83 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid
PubChem CID175248867
Molecular FormulaC31H62O6
Molecular Weight530.83 g/mol
Exact Mass530.45
IUPAC Name2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C10H20O2/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;1-10(2,3)8-6-4-5-7-9(11)12/h20,22-23H,2-19H2,1H3;4-8H2,1-3H3,(H,11,12)
InChIKeySQCBENALACUOJX-UHFFFAOYSA-N
XLogP8.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 58.21
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 octadecanoate;tetradecanoic acid
CID 159840935
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid (CID 175248867) is 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid is CC(C)(C)CCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid?
The InChIKey is SQCBENALACUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C10H20O2/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;1-10(2,3)8-6-4-5-7-9(11)12/h20,22-23H,2-19H2,1H3;4-8H2,1-3H3,(H,11,12).
What are the key properties of 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid?
2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid has a molecular weight of 530.83 g/mol, XLogP of 8.21, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid is sourced from PubChem (CID 175248867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).