bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate

C18H26O6 — CID 89004731

IUPACbis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate
SMILESC=COC(=O)CCC(C)C(CC(=O)OC=C)C(C)CC(=O)OC=C
InChIInChI=1S/C18H26O6/c1-6-22-16(19)10-9-13(4)15(12-18(21)24-8-3)14(5)11-17(20)23-7-2/h6-8,13-15H,1-3,9-12H2,4-5H3
InChIKeyMLNFUVVVVMBBIA-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.50
Rot. Bonds12

About bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate

bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate (PubChem CID 89004731) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate.

Molecular Properties

Compound Namebis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate
PubChem CID89004731
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namebis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate
SMILESC=COC(=O)CCC(C)C(CC(=O)OC=C)C(C)CC(=O)OC=C
InChIInChI=1S/C18H26O6/c1-6-22-16(19)10-9-13(4)15(12-18(21)24-8-3)14(5)11-17(20)23-7-2/h6-8,13-15H,1-3,9-12H2,4-5H3
InChIKeyMLNFUVVVVMBBIA-UHFFFAOYSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 141448454
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CID 19997
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CID 174796049
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CID 87396382
ethanol;ethenyl butanoate
CID 87410894
ethenyl 4-hydroxy-5-prop-2-enoxypentanoate
CID 87983588
ethenyl 3-chloropropanoate
CID 13050129
4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
ethenyl (E)-hex-4-enoate
CID 87134137
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl (3R)-3-phenylbutanoate
CID 10487918
ethenyl octacosanoate
CID 54439588

Frequently Asked Questions

What is the IUPAC name of bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate?
The IUPAC name of bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate (CID 89004731) is bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate.
What is the SMILES notation for bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate?
The canonical SMILES for bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate is C=COC(=O)CCC(C)C(CC(=O)OC=C)C(C)CC(=O)OC=C.
What is the InChIKey of bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate?
The InChIKey is MLNFUVVVVMBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-22-16(19)10-9-13(4)15(12-18(21)24-8-3)14(5)11-17(20)23-7-2/h6-8,13-15H,1-3,9-12H2,4-5H3.
What are the key properties of bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate?
bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate has a molecular weight of 338.40 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethenyl) 4-(2-ethenoxy-2-oxoethyl)-3,5-dimethyloctanedioate is sourced from PubChem (CID 89004731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).