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

C13H20O6 — CID 10084610

IUPAC1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate
SMILESC=C(C(=O)OC)C(CCC)OC(=O)CC(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-7-10(9(3)13(16)17-4)19-12(15)8-11(14)18-6-2/h10H,3,5-8H2,1-2,4H3
InChIKeyZVBRGVQHVDMGMX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.38
Rot. Bonds8

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

1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate (PubChem CID 10084610) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate
PubChem CID10084610
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate
SMILESC=C(C(=O)OC)C(CCC)OC(=O)CC(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-7-10(9(3)13(16)17-4)19-12(15)8-11(14)18-6-2/h10H,3,5-8H2,1-2,4H3
InChIKeyZVBRGVQHVDMGMX-UHFFFAOYSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate (CID 10084610) is 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate is C=C(C(=O)OC)C(CCC)OC(=O)CC(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate?
The InChIKey is ZVBRGVQHVDMGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-7-10(9(3)13(16)17-4)19-12(15)8-11(14)18-6-2/h10H,3,5-8H2,1-2,4H3.
What are the key properties of 1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate?
1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.38, 8 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-methoxycarbonylhex-1-en-3-yl) propanedioate is sourced from PubChem (CID 10084610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).