dimethyl (E)-oct-4-enedioate

C10H16O4 — CID 15585051

IUPACdimethyl (E)-oct-4-enedioate
SMILESCOC(=O)CC/C=C/CCC(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyOBUKBMOOXPTJOJ-ONEGZZNKSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About dimethyl (E)-oct-4-enedioate

dimethyl (E)-oct-4-enedioate (PubChem CID 15585051) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl (E)-oct-4-enedioate.

Molecular Properties

Compound Namedimethyl (E)-oct-4-enedioate
PubChem CID15585051
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl (E)-oct-4-enedioate
SMILESCOC(=O)CC/C=C/CCC(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyOBUKBMOOXPTJOJ-ONEGZZNKSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-oct-4-enoate
CID 5352774
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (Z)-oct-4-en-7-ynoate
CID 162411780
methyl hepta-4,6-dienoate
CID 53405107
methyl 6-(diethylamino)hex-4-enoate
CID 54483728
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
methyl (4E,9E,11E,13Z)-15-hydroxypentadeca-4,9,11,13-tetraenoate
CID 15484485
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436
methyl (E)-5-nitropent-4-enoate
CID 135012447

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-oct-4-enedioate?
The IUPAC name of dimethyl (E)-oct-4-enedioate (CID 15585051) is dimethyl (E)-oct-4-enedioate.
What is the SMILES notation for dimethyl (E)-oct-4-enedioate?
The canonical SMILES for dimethyl (E)-oct-4-enedioate is COC(=O)CC/C=C/CCC(=O)OC.
What is the InChIKey of dimethyl (E)-oct-4-enedioate?
The InChIKey is OBUKBMOOXPTJOJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-oct-4-enedioate?
dimethyl (E)-oct-4-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-oct-4-enedioate is sourced from PubChem (CID 15585051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).