dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate

C12H18O4 — CID 88654126

IUPACdimethyl 3-ethyl-2-prop-2-enylidenepentanedioate
SMILESC=CC=C(C(=O)OC)C(CC)CC(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-10(12(14)16-4)9(6-2)8-11(13)15-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyHPFRRADXBVJDQD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate

dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate (PubChem CID 88654126) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate.

Molecular Properties

Compound Namedimethyl 3-ethyl-2-prop-2-enylidenepentanedioate
PubChem CID88654126
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 3-ethyl-2-prop-2-enylidenepentanedioate
SMILESC=CC=C(C(=O)OC)C(CC)CC(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-10(12(14)16-4)9(6-2)8-11(13)15-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyHPFRRADXBVJDQD-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The IUPAC name of dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate (CID 88654126) is dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate.
What is the SMILES notation for dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The canonical SMILES for dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate is C=CC=C(C(=O)OC)C(CC)CC(=O)OC.
What is the InChIKey of dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The InChIKey is HPFRRADXBVJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-10(12(14)16-4)9(6-2)8-11(13)15-3/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate 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 dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate is sourced from PubChem (CID 88654126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).