4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol

C42H86O5 — CID 20975334

IUPAC4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(CC(O)CO)OC(CCCCCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(35-39(45)37-43)47-42(36-40(46)38-44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3
InChIKeyHGZRDEFOBNTPQI-UHFFFAOYSA-N
MW671.14 g/mol
LogP11.75
Rot. Bonds40

About 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol

4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol (PubChem CID 20975334) has the molecular formula C42H86O5 and a molecular weight of 671.14 g/mol. Its IUPAC name is 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol.

Molecular Properties

Compound Name4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
PubChem CID20975334
Molecular FormulaC42H86O5
Molecular Weight671.14 g/mol
Exact Mass670.65
IUPAC Name4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(CC(O)CO)OC(CCCCCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(35-39(45)37-43)47-42(36-40(46)38-44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3
InChIKeyHGZRDEFOBNTPQI-UHFFFAOYSA-N
XLogP11.75
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-octan-3-yloxyhexane-1,2,6-triol
CID 138741119
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
4-(2-hydroxynonan-4-yloxy)nonan-2-ol
CID 70302296
4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol
CID 88608817
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
(2R)-nonadecane-1,2-diol
CID 124511707
octane-1,2-diol
CID 159791136
triacontane-1,2-diol
CID 19770548
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
tricosane-1,2-diol
CID 42607324

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol?
The IUPAC name of 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol (CID 20975334) is 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol.
What is the SMILES notation for 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol?
The canonical SMILES for 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol is CCCCCCCCCCCCCCCCCC(CC(O)CO)OC(CCCCCCCCCCCCCCCCC)CC(O)CO.
What is the InChIKey of 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol?
The InChIKey is HGZRDEFOBNTPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(35-39(45)37-43)47-42(36-40(46)38-44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3.
What are the key properties of 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol?
4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol has a molecular weight of 671.14 g/mol, XLogP of 11.75, 40 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol is sourced from PubChem (CID 20975334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).