2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate

C24H48O7 — CID 175182849

IUPAC2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OCC(O)CO)OCC(O)CO
InChIInChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(30-19-21(27)17-25)15-16-24(29)31-20-22(28)18-26/h21-23,25-28H,2-20H2,1H3
InChIKeyUMVIHPXTOKRYHA-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.49
Rot. Bonds23

About 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate

2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate (PubChem CID 175182849) has the molecular formula C24H48O7 and a molecular weight of 448.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
PubChem CID175182849
Molecular FormulaC24H48O7
Molecular Weight448.64 g/mol
Exact Mass448.34
IUPAC Name2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OCC(O)CO)OCC(O)CO
InChIInChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(30-19-21(27)17-25)15-16-24(29)31-20-22(28)18-26/h21-23,25-28H,2-20H2,1H3
InChIKeyUMVIHPXTOKRYHA-UHFFFAOYSA-N
XLogP3.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
CID 175115050
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate
CID 101106649
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate (CID 175182849) is 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate is CCCCCCCCCCCCCCC(CCC(=O)OCC(O)CO)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate?
The InChIKey is UMVIHPXTOKRYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(30-19-21(27)17-25)15-16-24(29)31-20-22(28)18-26/h21-23,25-28H,2-20H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate?
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate has a molecular weight of 448.64 g/mol, XLogP of 3.49, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate is sourced from PubChem (CID 175182849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).