4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate

C13H20O7 — CID 20643927

IUPAC4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OC(C)COC
InChIInChI=1S/C13H20O7/c1-4-11(14)18-7-8-19-12(15)5-6-13(16)20-10(2)9-17-3/h4,10H,1,5-9H2,2-3H3
InChIKeyKUBKKXVRMNHTBO-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.62
Rot. Bonds10

About 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate

4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate (PubChem CID 20643927) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
PubChem CID20643927
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OC(C)COC
InChIInChI=1S/C13H20O7/c1-4-11(14)18-7-8-19-12(15)5-6-13(16)20-10(2)9-17-3/h4,10H,1,5-9H2,2-3H3
InChIKeyKUBKKXVRMNHTBO-UHFFFAOYSA-N
XLogP0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The IUPAC name of 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate (CID 20643927) is 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate.
What is the SMILES notation for 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The canonical SMILES for 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OC(C)COC.
What is the InChIKey of 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The InChIKey is KUBKKXVRMNHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-11(14)18-7-8-19-12(15)5-6-13(16)20-10(2)9-17-3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate has a molecular weight of 288.30 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-methoxypropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate is sourced from PubChem (CID 20643927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).