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

C36H72O14 — CID 133112752

IUPAC2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(15-28(43)20-37)35(16-29(44)21-38,17-30(45)22-39)36(18-31(46)23-40,19-32(47)24-41)34(49)50-26-33(48)25-42/h27-33,37-48H,2-26H2,1H3
InChIKeyKDDUIJTXNGADSK-UHFFFAOYSA-N
MW728.96 g/mol
LogP0.28
Rot. Bonds34

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

2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate (PubChem CID 133112752) has the molecular formula C36H72O14 and a molecular weight of 728.96 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate
PubChem CID133112752
Molecular FormulaC36H72O14
Molecular Weight728.96 g/mol
Exact Mass728.49
IUPAC Name2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(15-28(43)20-37)35(16-29(44)21-38,17-30(45)22-39)36(18-31(46)23-40,19-32(47)24-41)34(49)50-26-33(48)25-42/h27-33,37-48H,2-26H2,1H3
InChIKeyKDDUIJTXNGADSK-UHFFFAOYSA-N
XLogP0.28
TPSA269.06 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 50.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate (CID 133112752) is 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate is CCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate?
The InChIKey is KDDUIJTXNGADSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(15-28(43)20-37)35(16-29(44)21-38,17-30(45)22-39)36(18-31(46)23-40,19-32(47)24-41)34(49)50-26-33(48)25-42/h27-33,37-48H,2-26H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate?
2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate has a molecular weight of 728.96 g/mol, XLogP of 0.28, 34 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoate is sourced from PubChem (CID 133112752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).