dimethyl 2-octa-2,3-dienylpropanedioate

C13H20O4 — CID 11299441

IUPACdimethyl 2-octa-2,3-dienylpropanedioate
SMILESCCCCC=C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h7,9,11H,4-6,10H2,1-3H3
InChIKeyLGJXZAIBQSJWDX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.24
Rot. Bonds7

About dimethyl 2-octa-2,3-dienylpropanedioate

dimethyl 2-octa-2,3-dienylpropanedioate (PubChem CID 11299441) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-octa-2,3-dienylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-octa-2,3-dienylpropanedioate
PubChem CID11299441
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-octa-2,3-dienylpropanedioate
SMILESCCCCC=C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h7,9,11H,4-6,10H2,1-3H3
InChIKeyLGJXZAIBQSJWDX-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-octa-2,3-dienylpropanedioate?
The IUPAC name of dimethyl 2-octa-2,3-dienylpropanedioate (CID 11299441) is dimethyl 2-octa-2,3-dienylpropanedioate.
What is the SMILES notation for dimethyl 2-octa-2,3-dienylpropanedioate?
The canonical SMILES for dimethyl 2-octa-2,3-dienylpropanedioate is CCCCC=C=CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-octa-2,3-dienylpropanedioate?
The InChIKey is LGJXZAIBQSJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h7,9,11H,4-6,10H2,1-3H3.
What are the key properties of dimethyl 2-octa-2,3-dienylpropanedioate?
dimethyl 2-octa-2,3-dienylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-octa-2,3-dienylpropanedioate is sourced from PubChem (CID 11299441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).