dimethyl 2-butylidenepropanedioate

C9H14O4 — CID 2192491

IUPACdimethyl 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,4-5H2,1-3H3
InChIKeyGWXKCEDJZQBQQY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About dimethyl 2-butylidenepropanedioate

dimethyl 2-butylidenepropanedioate (PubChem CID 2192491) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-butylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-butylidenepropanedioate
PubChem CID2192491
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,4-5H2,1-3H3
InChIKeyGWXKCEDJZQBQQY-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butylidenepropanedioate?
The IUPAC name of dimethyl 2-butylidenepropanedioate (CID 2192491) is dimethyl 2-butylidenepropanedioate.
What is the SMILES notation for dimethyl 2-butylidenepropanedioate?
The canonical SMILES for dimethyl 2-butylidenepropanedioate is CCCC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butylidenepropanedioate?
The InChIKey is GWXKCEDJZQBQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-butylidenepropanedioate?
dimethyl 2-butylidenepropanedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butylidenepropanedioate is sourced from PubChem (CID 2192491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).