dimethyl (E)-non-3-enedioate

C11H18O4 — CID 14690983

IUPACdimethyl (E)-non-3-enedioate
SMILESCOC(=O)C/C=C/CCCCC(=O)OC
InChIInChI=1S/C11H18O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBSHXPVDTGMUFSL-GQCTYLIASA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds7

About dimethyl (E)-non-3-enedioate

dimethyl (E)-non-3-enedioate (PubChem CID 14690983) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl (E)-non-3-enedioate.

Molecular Properties

Compound Namedimethyl (E)-non-3-enedioate
PubChem CID14690983
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl (E)-non-3-enedioate
SMILESCOC(=O)C/C=C/CCCCC(=O)OC
InChIInChI=1S/C11H18O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBSHXPVDTGMUFSL-GQCTYLIASA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl (E)-hexacos-3-enedioate
CID 118195406
dimethyl (E)-triacont-15-enedioate
CID 10767955
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-octadec-15-enoate
CID 12963319

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-non-3-enedioate?
The IUPAC name of dimethyl (E)-non-3-enedioate (CID 14690983) is dimethyl (E)-non-3-enedioate.
What is the SMILES notation for dimethyl (E)-non-3-enedioate?
The canonical SMILES for dimethyl (E)-non-3-enedioate is COC(=O)C/C=C/CCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-non-3-enedioate?
The InChIKey is BSHXPVDTGMUFSL-GQCTYLIASA-N. The full InChI is InChI=1S/C11H18O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of dimethyl (E)-non-3-enedioate?
dimethyl (E)-non-3-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-non-3-enedioate is sourced from PubChem (CID 14690983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).