dimethyl (2E,6E)-octa-2,6-dienedioate

C10H14O4 — CID 11106320

IUPACdimethyl (2E,6E)-octa-2,6-dienedioate
SMILESCOC(=O)/C=C/CC/C=C/C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyAISQNSQBYXPSBT-KQQUZDAGSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds5

About dimethyl (2E,6E)-octa-2,6-dienedioate

dimethyl (2E,6E)-octa-2,6-dienedioate (PubChem CID 11106320) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl (2E,6E)-octa-2,6-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,6E)-octa-2,6-dienedioate
PubChem CID11106320
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl (2E,6E)-octa-2,6-dienedioate
SMILESCOC(=O)/C=C/CC/C=C/C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyAISQNSQBYXPSBT-KQQUZDAGSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-Hexenyl acetate, (2E)-
CID 2733294
Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Methyl 2-hexenoate
CID 61310
Ethyl 2-octenoate, (2E)-
CID 5364399
Methyl 2-hexenoate, (2E)-
CID 5364409
2-Octenoic acid, methyl ester
CID 61313

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,6E)-octa-2,6-dienedioate?
The IUPAC name of dimethyl (2E,6E)-octa-2,6-dienedioate (CID 11106320) is dimethyl (2E,6E)-octa-2,6-dienedioate.
What is the SMILES notation for dimethyl (2E,6E)-octa-2,6-dienedioate?
The canonical SMILES for dimethyl (2E,6E)-octa-2,6-dienedioate is COC(=O)/C=C/CC/C=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,6E)-octa-2,6-dienedioate?
The InChIKey is AISQNSQBYXPSBT-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of dimethyl (2E,6E)-octa-2,6-dienedioate?
dimethyl (2E,6E)-octa-2,6-dienedioate has a molecular weight of 198.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,6E)-octa-2,6-dienedioate is sourced from PubChem (CID 11106320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).