diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate

C14H22O7 — CID 89314836

IUPACdiethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCOC(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O7/c1-5-8-14(11(15)19-6-2,12(16)20-7-3)9-10-21-13(17)18-4/h5H,1,6-10H2,2-4H3
InChIKeyHYTXCMKEXCBPDJ-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.85
Rot. Bonds9

About diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate

diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate (PubChem CID 89314836) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate
PubChem CID89314836
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namediethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCOC(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O7/c1-5-8-14(11(15)19-6-2,12(16)20-7-3)9-10-21-13(17)18-4/h5H,1,6-10H2,2-4H3
InChIKeyHYTXCMKEXCBPDJ-UHFFFAOYSA-N
XLogP1.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate (CID 89314836) is diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate is C=CCC(CCOC(=O)OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate?
The InChIKey is HYTXCMKEXCBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-5-8-14(11(15)19-6-2,12(16)20-7-3)9-10-21-13(17)18-4/h5H,1,6-10H2,2-4H3.
What are the key properties of diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate?
diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate has a molecular weight of 302.32 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methoxycarbonyloxyethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 89314836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).