dimethyl (E)-hexacos-3-enedioate

C28H52O4 — CID 118195406

IUPACdimethyl (E)-hexacos-3-enedioate
SMILESCOC(=O)C/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H52O4/c1-31-27(29)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(30)32-2/h21,23H,3-20,22,24-26H2,1-2H3/b23-21+
InChIKeyNRFJAIHRKHGLTI-XTQSDGFTSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds24

About dimethyl (E)-hexacos-3-enedioate

dimethyl (E)-hexacos-3-enedioate (PubChem CID 118195406) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is dimethyl (E)-hexacos-3-enedioate.

Molecular Properties

Compound Namedimethyl (E)-hexacos-3-enedioate
PubChem CID118195406
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namedimethyl (E)-hexacos-3-enedioate
SMILESCOC(=O)C/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H52O4/c1-31-27(29)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(30)32-2/h21,23H,3-20,22,24-26H2,1-2H3/b23-21+
InChIKeyNRFJAIHRKHGLTI-XTQSDGFTSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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)-non-3-enedioate
CID 14690983
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (E)-octadec-7-enoate
CID 5364440
methyl tridec-3-enoate
CID 72597559
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl (Z)-octadec-15-enoate
CID 12963319

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-hexacos-3-enedioate?
The IUPAC name of dimethyl (E)-hexacos-3-enedioate (CID 118195406) is dimethyl (E)-hexacos-3-enedioate.
What is the SMILES notation for dimethyl (E)-hexacos-3-enedioate?
The canonical SMILES for dimethyl (E)-hexacos-3-enedioate is COC(=O)C/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-hexacos-3-enedioate?
The InChIKey is NRFJAIHRKHGLTI-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H52O4/c1-31-27(29)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(30)32-2/h21,23H,3-20,22,24-26H2,1-2H3/b23-21+.
What are the key properties of dimethyl (E)-hexacos-3-enedioate?
dimethyl (E)-hexacos-3-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-hexacos-3-enedioate is sourced from PubChem (CID 118195406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).