[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate

C22H44O6 — CID 139032931

IUPAC[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO
InChIInChI=1S/C22H44O6/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-22(26)28-18-21(25)17-27-16-20(24)15-23/h19-21,23-25H,3-18H2,1-2H3
InChIKeyDKGAKJQCMZHKAC-UHFFFAOYSA-N
MW404.59 g/mol
LogP3.60
Rot. Bonds20

About [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate (PubChem CID 139032931) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate
PubChem CID139032931
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO
InChIInChI=1S/C22H44O6/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-22(26)28-18-21(25)17-27-16-20(24)15-23/h19-21,23-25H,3-18H2,1-2H3
InChIKeyDKGAKJQCMZHKAC-UHFFFAOYSA-N
XLogP3.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate?
The IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate (CID 139032931) is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate.
What is the SMILES notation for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate?
The canonical SMILES for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO.
What is the InChIKey of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate?
The InChIKey is DKGAKJQCMZHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-22(26)28-18-21(25)17-27-16-20(24)15-23/h19-21,23-25H,3-18H2,1-2H3.
What are the key properties of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate?
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate has a molecular weight of 404.59 g/mol, XLogP of 3.60, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 14-methylpentadecanoate is sourced from PubChem (CID 139032931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).