4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate

C14H22O7 — CID 20643918

IUPAC4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OC(C)(C)COC
InChIInChI=1S/C14H22O7/c1-5-11(15)19-8-9-20-12(16)6-7-13(17)21-14(2,3)10-18-4/h5H,1,6-10H2,2-4H3
InChIKeyXDFHCOIWNGWSCB-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.01
Rot. Bonds10

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

4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate (PubChem CID 20643918) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
PubChem CID20643918
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OC(C)(C)COC
InChIInChI=1S/C14H22O7/c1-5-11(15)19-8-9-20-12(16)6-7-13(17)21-14(2,3)10-18-4/h5H,1,6-10H2,2-4H3
InChIKeyXDFHCOIWNGWSCB-UHFFFAOYSA-N
XLogP1.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.01
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-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The IUPAC name of 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate (CID 20643918) is 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate.
What is the SMILES notation for 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The canonical SMILES for 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OC(C)(C)COC.
What is the InChIKey of 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The InChIKey is XDFHCOIWNGWSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-5-11(15)19-8-9-20-12(16)6-7-13(17)21-14(2,3)10-18-4/h5H,1,6-10H2,2-4H3.
What are the key properties of 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate has a molecular weight of 302.32 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-methoxy-2-methylpropan-2-yl) 1-O-(2-prop-2-enoyloxyethyl) butanedioate is sourced from PubChem (CID 20643918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).