bis(2-methoxyethyl) octadec-9-enedioate

C24H44O6 — CID 123139794

IUPACbis(2-methoxyethyl) octadec-9-enedioate
SMILESCOCCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCOC
InChIInChI=1S/C24H44O6/c1-27-19-21-29-23(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(26)30-22-20-28-2/h3-4H,5-22H2,1-2H3
InChIKeyCFQAEFSYHXQCEP-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.38
Rot. Bonds22

About bis(2-methoxyethyl) octadec-9-enedioate

bis(2-methoxyethyl) octadec-9-enedioate (PubChem CID 123139794) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is bis(2-methoxyethyl) octadec-9-enedioate.

Molecular Properties

Compound Namebis(2-methoxyethyl) octadec-9-enedioate
PubChem CID123139794
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Namebis(2-methoxyethyl) octadec-9-enedioate
SMILESCOCCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCOC
InChIInChI=1S/C24H44O6/c1-27-19-21-29-23(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(26)30-22-20-28-2/h3-4H,5-22H2,1-2H3
InChIKeyCFQAEFSYHXQCEP-UHFFFAOYSA-N
XLogP5.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.38
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

azane;2-methoxyethyl undec-10-enoate
CID 174560084
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
propyl (E)-octadec-9-enoate
CID 5463340
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) octadec-9-enedioate?
The IUPAC name of bis(2-methoxyethyl) octadec-9-enedioate (CID 123139794) is bis(2-methoxyethyl) octadec-9-enedioate.
What is the SMILES notation for bis(2-methoxyethyl) octadec-9-enedioate?
The canonical SMILES for bis(2-methoxyethyl) octadec-9-enedioate is COCCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCCOC.
What is the InChIKey of bis(2-methoxyethyl) octadec-9-enedioate?
The InChIKey is CFQAEFSYHXQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-27-19-21-29-23(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(26)30-22-20-28-2/h3-4H,5-22H2,1-2H3.
What are the key properties of bis(2-methoxyethyl) octadec-9-enedioate?
bis(2-methoxyethyl) octadec-9-enedioate has a molecular weight of 428.61 g/mol, XLogP of 5.38, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) octadec-9-enedioate is sourced from PubChem (CID 123139794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).