2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol

C29H62O9 — CID 174795055

IUPAC2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(CO)(CO)CO.OCC(O)COCC(O)CO
InChIInChI=1S/C23H48O4.C6H14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)23(19-24,20-25)21-26;7-1-5(9)3-11-4-6(10)2-8/h22,24-27H,2-21H2,1H3;5-10H,1-4H2
InChIKeySIYRCIDBEWMHBA-UHFFFAOYSA-N
MW554.81 g/mol
LogP2.67
Rot. Bonds27

About 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol

2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol (PubChem CID 174795055) has the molecular formula C29H62O9 and a molecular weight of 554.81 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
PubChem CID174795055
Molecular FormulaC29H62O9
Molecular Weight554.81 g/mol
Exact Mass554.44
IUPAC Name2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(CO)(CO)CO.OCC(O)COCC(O)CO
InChIInChI=1S/C23H48O4.C6H14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)23(19-24,20-25)21-26;7-1-5(9)3-11-4-6(10)2-8/h22,24-27H,2-21H2,1H3;5-10H,1-4H2
InChIKeySIYRCIDBEWMHBA-UHFFFAOYSA-N
XLogP2.67
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 52.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
CID 159732665
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
CID 71438623
3-heptoxypropane-1,2-diol;hydrate
CID 22908564

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol (CID 174795055) is 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol is CCCCCCCCCCCCCCCCCCC(O)C(CO)(CO)CO.OCC(O)COCC(O)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The InChIKey is SIYRCIDBEWMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4.C6H14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)23(19-24,20-25)21-26;7-1-5(9)3-11-4-6(10)2-8/h22,24-27H,2-21H2,1H3;5-10H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol has a molecular weight of 554.81 g/mol, XLogP of 2.67, 27 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol is sourced from PubChem (CID 174795055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).