dimethyl 2,4-dimethylpenta-2,3-dienedioate

C9H12O4 — CID 102316513

IUPACdimethyl 2,4-dimethylpenta-2,3-dienedioate
SMILESCOC(=O)C(C)=C=C(C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h1-4H3
InChIKeyCNSMIGSZLAKMMX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.82
Rot. Bonds2

About dimethyl 2,4-dimethylpenta-2,3-dienedioate

dimethyl 2,4-dimethylpenta-2,3-dienedioate (PubChem CID 102316513) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl 2,4-dimethylpenta-2,3-dienedioate.

Molecular Properties

Compound Namedimethyl 2,4-dimethylpenta-2,3-dienedioate
PubChem CID102316513
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl 2,4-dimethylpenta-2,3-dienedioate
SMILESCOC(=O)C(C)=C=C(C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h1-4H3
InChIKeyCNSMIGSZLAKMMX-UHFFFAOYSA-N
XLogP0.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12251995
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CID 12301726

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-dimethylpenta-2,3-dienedioate?
The IUPAC name of dimethyl 2,4-dimethylpenta-2,3-dienedioate (CID 102316513) is dimethyl 2,4-dimethylpenta-2,3-dienedioate.
What is the SMILES notation for dimethyl 2,4-dimethylpenta-2,3-dienedioate?
The canonical SMILES for dimethyl 2,4-dimethylpenta-2,3-dienedioate is COC(=O)C(C)=C=C(C)C(=O)OC.
What is the InChIKey of dimethyl 2,4-dimethylpenta-2,3-dienedioate?
The InChIKey is CNSMIGSZLAKMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h1-4H3.
What are the key properties of dimethyl 2,4-dimethylpenta-2,3-dienedioate?
dimethyl 2,4-dimethylpenta-2,3-dienedioate has a molecular weight of 184.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dimethylpenta-2,3-dienedioate is sourced from PubChem (CID 102316513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).