[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate

C39H74O12 — CID 90307111

IUPAC[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCC(C)OCCO)C1OCC(OCC(C)OCCO)C1OCC(C)OCCO
InChIInChI=1S/C39H74O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(43)49-30-35(47-27-32(2)44-24-21-40)39-38(50-29-34(4)46-26-23-42)36(31-51-39)48-28-33(3)45-25-22-41/h12-13,32-36,38-42H,5-11,14-31H2,1-4H3/b13-12-
InChIKeySUHSPHSQFOBZPE-SEYXRHQNSA-N
MW735.01 g/mol
LogP5.31
Rot. Bonds36

About [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate

[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate (PubChem CID 90307111) has the molecular formula C39H74O12 and a molecular weight of 735.01 g/mol. Its IUPAC name is [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate
PubChem CID90307111
Molecular FormulaC39H74O12
Molecular Weight735.01 g/mol
Exact Mass734.52
IUPAC Name[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCC(C)OCCO)C1OCC(OCC(C)OCCO)C1OCC(C)OCCO
InChIInChI=1S/C39H74O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(43)49-30-35(47-27-32(2)44-24-21-40)39-38(50-29-34(4)46-26-23-42)36(31-51-39)48-28-33(3)45-25-22-41/h12-13,32-36,38-42H,5-11,14-31H2,1-4H3/b13-12-
InChIKeySUHSPHSQFOBZPE-SEYXRHQNSA-N
XLogP5.31
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
CID 124585966
ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate
CID 174049403
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate
CID 10146811
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
[(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
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
2-[2-(2-octadeca-9,12-dienoyloxypropoxy)propoxy]propyl octadeca-9,12-dienoate
CID 154344904
2-methoxypropyl octadec-9-enoate
CID 72660437
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate (CID 90307111) is [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCC(C)OCCO)C1OCC(OCC(C)OCCO)C1OCC(C)OCCO.
What is the InChIKey of [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate?
The InChIKey is SUHSPHSQFOBZPE-SEYXRHQNSA-N. The full InChI is InChI=1S/C39H74O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(43)49-30-35(47-27-32(2)44-24-21-40)39-38(50-29-34(4)46-26-23-42)36(31-51-39)48-28-33(3)45-25-22-41/h12-13,32-36,38-42H,5-11,14-31H2,1-4H3/b13-12-.
What are the key properties of [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate?
[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate has a molecular weight of 735.01 g/mol, XLogP of 5.31, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 90307111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).