dimethyl 2-but-3-enylpropanedioate

C9H14O4 — CID 10899360

IUPACdimethyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4,7H,1,5-6H2,2-3H3
InChIKeyYOZVGFNUZHYTTQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds5

About dimethyl 2-but-3-enylpropanedioate

dimethyl 2-but-3-enylpropanedioate (PubChem CID 10899360) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-but-3-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-enylpropanedioate
PubChem CID10899360
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-but-3-enylpropanedioate
SMILESC=CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4,7H,1,5-6H2,2-3H3
InChIKeyYOZVGFNUZHYTTQ-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
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-but-3-enylpropanedioate?
The IUPAC name of dimethyl 2-but-3-enylpropanedioate (CID 10899360) is dimethyl 2-but-3-enylpropanedioate.
What is the SMILES notation for dimethyl 2-but-3-enylpropanedioate?
The canonical SMILES for dimethyl 2-but-3-enylpropanedioate is C=CCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-enylpropanedioate?
The InChIKey is YOZVGFNUZHYTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of dimethyl 2-but-3-enylpropanedioate?
dimethyl 2-but-3-enylpropanedioate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-enylpropanedioate is sourced from PubChem (CID 10899360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).