diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate

C12H18O4 — CID 134949396

IUPACdiethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate
SMILESC=C(C)C(=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-6-15-11(13)10(9(5)8(3)4)12(14)16-7-2/h10H,3,5-7H2,1-2,4H3
InChIKeyBAAHOGVUYWUGAO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate

diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate (PubChem CID 134949396) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate
PubChem CID134949396
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate
SMILESC=C(C)C(=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-6-15-11(13)10(9(5)8(3)4)12(14)16-7-2/h10H,3,5-7H2,1-2,4H3
InChIKeyBAAHOGVUYWUGAO-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate (CID 134949396) is diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate is C=C(C)C(=C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate?
The InChIKey is BAAHOGVUYWUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-15-11(13)10(9(5)8(3)4)12(14)16-7-2/h10H,3,5-7H2,1-2,4H3.
What are the key properties of diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate?
diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate is sourced from PubChem (CID 134949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).