dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate

C13H22O4 — CID 102294598

IUPACdimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate
SMILESCOC(=O)C(CCCC(C)=C(C)C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-9(2)10(3)7-6-8-11(12(14)16-4)13(15)17-5/h11H,6-8H2,1-5H3
InChIKeyMEXVNWJETXWALU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds6

About dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate

dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate (PubChem CID 102294598) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate
PubChem CID102294598
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate
SMILESCOC(=O)C(CCCC(C)=C(C)C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-9(2)10(3)7-6-8-11(12(14)16-4)13(15)17-5/h11H,6-8H2,1-5H3
InChIKeyMEXVNWJETXWALU-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate?
The IUPAC name of dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate (CID 102294598) is dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate is COC(=O)C(CCCC(C)=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate?
The InChIKey is MEXVNWJETXWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)10(3)7-6-8-11(12(14)16-4)13(15)17-5/h11H,6-8H2,1-5H3.
What are the key properties of dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate?
dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate is sourced from PubChem (CID 102294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).