1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate

C20H12O4 — CID 58752564

IUPAC1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate
SMILESCCOC(=O)C=CC#CC#CC#CC#CC#CC#CCC(=O)OC
InChIInChI=1S/C20H12O4/c1-3-24-20(22)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)23-2/h16,18H,3,17H2,1-2H3
InChIKeyBGTLGWYVBQUCLH-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.69
Rot. Bonds3

About 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate

1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate (PubChem CID 58752564) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate.

Molecular Properties

Compound Name1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate
PubChem CID58752564
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate
SMILESCCOC(=O)C=CC#CC#CC#CC#CC#CC#CCC(=O)OC
InChIInChI=1S/C20H12O4/c1-3-24-20(22)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)23-2/h16,18H,3,17H2,1-2H3
InChIKeyBGTLGWYVBQUCLH-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-dec-2-en-4,6,8-triynoate
CID 102149267
diethyl octa-3,5-diynedioate
CID 87382597
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate?
The IUPAC name of 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate (CID 58752564) is 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate.
What is the SMILES notation for 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate?
The canonical SMILES for 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate is CCOC(=O)C=CC#CC#CC#CC#CC#CC#CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate?
The InChIKey is BGTLGWYVBQUCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c1-3-24-20(22)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)23-2/h16,18H,3,17H2,1-2H3.
What are the key properties of 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate?
1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate has a molecular weight of 316.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 17-O-methyl heptadec-2-en-4,6,8,10,12,14-hexaynedioate is sourced from PubChem (CID 58752564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).