dimethyl (E)-2-methyl-8-oxoundec-2-enedioate

C14H22O5 — CID 102516391

IUPACdimethyl (E)-2-methyl-8-oxoundec-2-enedioate
SMILESCOC(=O)CCC(=O)CCCC/C=C(\C)C(=O)OC
InChIInChI=1S/C14H22O5/c1-11(14(17)19-3)7-5-4-6-8-12(15)9-10-13(16)18-2/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyXNAJRGRNIBWFTE-YRNVUSSQSA-N
MW270.32 g/mol
LogP2.19
Rot. Bonds9

About dimethyl (E)-2-methyl-8-oxoundec-2-enedioate

dimethyl (E)-2-methyl-8-oxoundec-2-enedioate (PubChem CID 102516391) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl (E)-2-methyl-8-oxoundec-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-methyl-8-oxoundec-2-enedioate
PubChem CID102516391
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl (E)-2-methyl-8-oxoundec-2-enedioate
SMILESCOC(=O)CCC(=O)CCCC/C=C(\C)C(=O)OC
InChIInChI=1S/C14H22O5/c1-11(14(17)19-3)7-5-4-6-8-12(15)9-10-13(16)18-2/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyXNAJRGRNIBWFTE-YRNVUSSQSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (Z)-2-methyl-6-oxohept-2-enoate
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dimethyl 9-oxooctadecanedioate
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methyl (E)-2-methylhex-2-enoate
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CID 11776917
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
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CID 10911424

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-methyl-8-oxoundec-2-enedioate?
The IUPAC name of dimethyl (E)-2-methyl-8-oxoundec-2-enedioate (CID 102516391) is dimethyl (E)-2-methyl-8-oxoundec-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-methyl-8-oxoundec-2-enedioate?
The canonical SMILES for dimethyl (E)-2-methyl-8-oxoundec-2-enedioate is COC(=O)CCC(=O)CCCC/C=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-methyl-8-oxoundec-2-enedioate?
The InChIKey is XNAJRGRNIBWFTE-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H22O5/c1-11(14(17)19-3)7-5-4-6-8-12(15)9-10-13(16)18-2/h7H,4-6,8-10H2,1-3H3/b11-7+.
What are the key properties of dimethyl (E)-2-methyl-8-oxoundec-2-enedioate?
dimethyl (E)-2-methyl-8-oxoundec-2-enedioate has a molecular weight of 270.32 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-methyl-8-oxoundec-2-enedioate is sourced from PubChem (CID 102516391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).