[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate

C46H84O6 — CID 23527442

IUPAC[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
SMILESCCCCCCCC/C=C/CC(C/C=C/CCCCCCCC)(C/C=C/CCCCCCCC)CCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-30-35-46(36-31-26-23-20-17-14-11-8-5-2,37-32-27-24-21-18-15-12-9-6-3)38-33-28-29-34-43(49)51-40-42(48)45-44(50)41(47)39-52-45/h25-27,30-32,41-42,44-45,47-48,50H,4-24,28-29,33-40H2,1-3H3/b30-25+,31-26+,32-27+
InChIKeyUKBIESKZGNUQPQ-LEACHKHPSA-N
MW733.17 g/mol
LogP12.04
Rot. Bonds36

About [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate

[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate (PubChem CID 23527442) has the molecular formula C46H84O6 and a molecular weight of 733.17 g/mol. Its IUPAC name is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
PubChem CID23527442
Molecular FormulaC46H84O6
Molecular Weight733.17 g/mol
Exact Mass732.63
IUPAC Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
SMILESCCCCCCCC/C=C/CC(C/C=C/CCCCCCCC)(C/C=C/CCCCCCCC)CCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-30-35-46(36-31-26-23-20-17-14-11-8-5-2,37-32-27-24-21-18-15-12-9-6-3)38-33-28-29-34-43(49)51-40-42(48)45-44(50)41(47)39-52-45/h25-27,30-32,41-42,44-45,47-48,50H,4-24,28-29,33-40H2,1-3H3/b30-25+,31-26+,32-27+
InChIKeyUKBIESKZGNUQPQ-LEACHKHPSA-N
XLogP12.04
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.17
LogP ≤ 512.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate with MolForge

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Related Compounds

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
CID 174945724
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
CID 67840830
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dodecanoate
CID 10129826
bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)
CID 71310083
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 91886584
[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
CID 121449200

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate?
The IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate (CID 23527442) is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate.
What is the SMILES notation for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate?
The canonical SMILES for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate is CCCCCCCC/C=C/CC(C/C=C/CCCCCCCC)(C/C=C/CCCCCCCC)CCCCCC(=O)OCC(O)C1OCC(O)C1O.
What is the InChIKey of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate?
The InChIKey is UKBIESKZGNUQPQ-LEACHKHPSA-N. The full InChI is InChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-30-35-46(36-31-26-23-20-17-14-11-8-5-2,37-32-27-24-21-18-15-12-9-6-3)38-33-28-29-34-43(49)51-40-42(48)45-44(50)41(47)39-52-45/h25-27,30-32,41-42,44-45,47-48,50H,4-24,28-29,33-40H2,1-3H3/b30-25+,31-26+,32-27+.
What are the key properties of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate?
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate has a molecular weight of 733.17 g/mol, XLogP of 12.04, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate is sourced from PubChem (CID 23527442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).