2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol

C42H82O5 — CID 139756180

IUPAC2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-46H,3-16,21-40H2,1-2H3
InChIKeyXMJBQVVHFQDVJO-UHFFFAOYSA-N
MW667.11 g/mol
LogP11.31
Rot. Bonds38

About 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol

2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol (PubChem CID 139756180) has the molecular formula C42H82O5 and a molecular weight of 667.11 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol
PubChem CID139756180
Molecular FormulaC42H82O5
Molecular Weight667.11 g/mol
Exact Mass666.62
IUPAC Name2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-46H,3-16,21-40H2,1-2H3
InChIKeyXMJBQVVHFQDVJO-UHFFFAOYSA-N
XLogP11.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 511.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol
CID 87690691
2-[[2-hydroxy-2-(hydroxymethyl)hexoxy]methyl]hexane-1,2-diol
CID 139980798
2-butyltetradecane-1,2-diol
CID 88924076
2-propyloctane-1,2-diol
CID 88923937
2-ethyltridecane-1,2-diol
CID 88923996
2-heptylhexane-1,2,6-triol
CID 22481106
heptadec-3-en-1-ol
CID 86130004
(E)-heptadec-3-en-1-ol
CID 170849265
(Z)-2-hydroxy-2-(hydroxymethyl)icos-11-enal
CID 173209045
(6Z,9Z,28Z,31Z)-19-(4-aminobutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 153487300
(9Z)-hexatriaconta-9,19-diene-18,18-diol
CID 173172892
(Z)-2-aminoicos-11-en-2-ol
CID 87700839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol?
The IUPAC name of 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol (CID 139756180) is 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol.
What is the SMILES notation for 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol?
The canonical SMILES for 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol is CCCCCCCCC=CCCCCCCCCC(O)(CO)COCC(O)(CO)CCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol?
The InChIKey is XMJBQVVHFQDVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,37-43)39-47-40-42(46,38-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-46H,3-16,21-40H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol?
2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol has a molecular weight of 667.11 g/mol, XLogP of 11.31, 38 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(hydroxymethyl)icos-11-enoxy]methyl]icos-11-ene-1,2-diol is sourced from PubChem (CID 139756180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).