1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate

C12H18O6 — CID 10264475

IUPAC1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate
SMILESC=C(C(=O)OC)C(CC)OC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-9(8(3)12(15)16-4)18-11(14)7-10(13)17-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyWTYJIUFABZXTEX-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

About 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate

1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate (PubChem CID 10264475) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate
PubChem CID10264475
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate
SMILESC=C(C(=O)OC)C(CC)OC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-9(8(3)12(15)16-4)18-11(14)7-10(13)17-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyWTYJIUFABZXTEX-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate (CID 10264475) is 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate is C=C(C(=O)OC)C(CC)OC(=O)CC(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate?
The InChIKey is WTYJIUFABZXTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-9(8(3)12(15)16-4)18-11(14)7-10(13)17-6-2/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate?
1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate is sourced from PubChem (CID 10264475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).