1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate

C10H14O6 — CID 150067998

IUPAC1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate
SMILESC=CC(=O)OCOC(=O)CCC(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-8(11)15-7-16-10(13)6-5-9(12)14-4-2/h3H,1,4-7H2,2H3
InChIKeyDORHCHDVDZRVCJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.56
Rot. Bonds7

About 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate

1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate (PubChem CID 150067998) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate
PubChem CID150067998
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate
SMILESC=CC(=O)OCOC(=O)CCC(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-8(11)15-7-16-10(13)6-5-9(12)14-4-2/h3H,1,4-7H2,2H3
InChIKeyDORHCHDVDZRVCJ-UHFFFAOYSA-N
XLogP0.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-O-(prop-2-enoyloxymethyl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate (CID 150067998) is 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate is C=CC(=O)OCOC(=O)CCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate?
The InChIKey is DORHCHDVDZRVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-8(11)15-7-16-10(13)6-5-9(12)14-4-2/h3H,1,4-7H2,2H3.
What are the key properties of 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate?
1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate has a molecular weight of 230.22 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(prop-2-enoyloxymethyl) butanedioate is sourced from PubChem (CID 150067998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).