3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol

C42H90O6 — CID 174724990

IUPAC3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
SMILESCCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCCCCC.OCC(O)COCC(O)CO
InChIInChI=1S/C20H42O.C16H34.C6H14O5/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-5(9)3-11-4-6(10)2-8/h20-21H,3-19H2,1-2H3;3-16H2,1-2H3;5-10H,1-4H2
InChIKeyOFCXJCNKVHAFAO-UHFFFAOYSA-N
MW691.18 g/mol
LogP11.22
Rot. Bonds36

About 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol

3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol (PubChem CID 174724990) has the molecular formula C42H90O6 and a molecular weight of 691.18 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol.

Molecular Properties

Compound Name3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
PubChem CID174724990
Molecular FormulaC42H90O6
Molecular Weight691.18 g/mol
Exact Mass690.67
IUPAC Name3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
SMILESCCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCCCCC.OCC(O)COCC(O)CO
InChIInChI=1S/C20H42O.C16H34.C6H14O5/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-5(9)3-11-4-6(10)2-8/h20-21H,3-19H2,1-2H3;3-16H2,1-2H3;5-10H,1-4H2
InChIKeyOFCXJCNKVHAFAO-UHFFFAOYSA-N
XLogP11.22
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.18
LogP ≤ 511.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 174795055
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol?
The IUPAC name of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol (CID 174724990) is 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol.
What is the SMILES notation for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol?
The canonical SMILES for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol is CCCCCCCCCCCC(O)CCCCCCCC.CCCCCCCCCCCCCCCC.OCC(O)COCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol?
The InChIKey is OFCXJCNKVHAFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C16H34.C6H14O5/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-5(9)3-11-4-6(10)2-8/h20-21H,3-19H2,1-2H3;3-16H2,1-2H3;5-10H,1-4H2.
What are the key properties of 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol?
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol has a molecular weight of 691.18 g/mol, XLogP of 11.22, 36 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol is sourced from PubChem (CID 174724990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).