bis(octadec-9-enyl) 2,3-diethoxybutanedioate

C44H82O6 — CID 123401106

IUPACbis(octadec-9-enyl) 2,3-diethoxybutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(OCC)C(OCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H82O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-43(45)41(47-7-3)42(48-8-4)44(46)50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-40H2,1-4H3
InChIKeyZVGKKHSQAYQTAR-UHFFFAOYSA-N
MW707.13 g/mol
LogP12.96
Rot. Bonds39

About bis(octadec-9-enyl) 2,3-diethoxybutanedioate

bis(octadec-9-enyl) 2,3-diethoxybutanedioate (PubChem CID 123401106) has the molecular formula C44H82O6 and a molecular weight of 707.13 g/mol. Its IUPAC name is bis(octadec-9-enyl) 2,3-diethoxybutanedioate.

Molecular Properties

Compound Namebis(octadec-9-enyl) 2,3-diethoxybutanedioate
PubChem CID123401106
Molecular FormulaC44H82O6
Molecular Weight707.13 g/mol
Exact Mass706.61
IUPAC Namebis(octadec-9-enyl) 2,3-diethoxybutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(OCC)C(OCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H82O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-43(45)41(47-7-3)42(48-8-4)44(46)50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-40H2,1-4H3
InChIKeyZVGKKHSQAYQTAR-UHFFFAOYSA-N
XLogP12.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.13
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
heptyl 2-ethoxypropanoate
CID 175702782
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
CID 23672264
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enyl) 2,3-diethoxybutanedioate?
The IUPAC name of bis(octadec-9-enyl) 2,3-diethoxybutanedioate (CID 123401106) is bis(octadec-9-enyl) 2,3-diethoxybutanedioate.
What is the SMILES notation for bis(octadec-9-enyl) 2,3-diethoxybutanedioate?
The canonical SMILES for bis(octadec-9-enyl) 2,3-diethoxybutanedioate is CCCCCCCCC=CCCCCCCCCOC(=O)C(OCC)C(OCC)C(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of bis(octadec-9-enyl) 2,3-diethoxybutanedioate?
The InChIKey is ZVGKKHSQAYQTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-43(45)41(47-7-3)42(48-8-4)44(46)50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,41-42H,5-20,25-40H2,1-4H3.
What are the key properties of bis(octadec-9-enyl) 2,3-diethoxybutanedioate?
bis(octadec-9-enyl) 2,3-diethoxybutanedioate has a molecular weight of 707.13 g/mol, XLogP of 12.96, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enyl) 2,3-diethoxybutanedioate is sourced from PubChem (CID 123401106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).