dimethyl (7E)-7-ethylideneoct-3-enedioate

C12H18O4 — CID 157457426

IUPACdimethyl (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-10(12(14)16-3)8-6-5-7-9-11(13)15-2/h4-5,7H,6,8-9H2,1-3H3/b7-5?,10-4+
InChIKeyJNIDRFGRJUFBTP-MQCDFCMISA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds6

About dimethyl (7E)-7-ethylideneoct-3-enedioate

dimethyl (7E)-7-ethylideneoct-3-enedioate (PubChem CID 157457426) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (7E)-7-ethylideneoct-3-enedioate.

Molecular Properties

Compound Namedimethyl (7E)-7-ethylideneoct-3-enedioate
PubChem CID157457426
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-10(12(14)16-3)8-6-5-7-9-11(13)15-2/h4-5,7H,6,8-9H2,1-3H3/b7-5?,10-4+
InChIKeyJNIDRFGRJUFBTP-MQCDFCMISA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-non-3-enedioate
CID 14690983
dimethyl (E)-hexacos-3-enedioate
CID 118195406
dibutyl (E,7E)-7-ethylideneoct-3-enedioate
CID 135328924
methyl (Z)-7-methoxyhept-3-enoate
CID 117267279
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl 6-bromohex-3-enoate
CID 54416291
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl tridec-3-enoate
CID 72597559
methyl undeca-5,9-dienoate
CID 57288687
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138

Frequently Asked Questions

What is the IUPAC name of dimethyl (7E)-7-ethylideneoct-3-enedioate?
The IUPAC name of dimethyl (7E)-7-ethylideneoct-3-enedioate (CID 157457426) is dimethyl (7E)-7-ethylideneoct-3-enedioate.
What is the SMILES notation for dimethyl (7E)-7-ethylideneoct-3-enedioate?
The canonical SMILES for dimethyl (7E)-7-ethylideneoct-3-enedioate is C/C=C(\CCC=CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (7E)-7-ethylideneoct-3-enedioate?
The InChIKey is JNIDRFGRJUFBTP-MQCDFCMISA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(12(14)16-3)8-6-5-7-9-11(13)15-2/h4-5,7H,6,8-9H2,1-3H3/b7-5?,10-4+.
What are the key properties of dimethyl (7E)-7-ethylideneoct-3-enedioate?
dimethyl (7E)-7-ethylideneoct-3-enedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7E)-7-ethylideneoct-3-enedioate is sourced from PubChem (CID 157457426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).