dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate

C16H24O7 — CID 135007407

IUPACdimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)/C=C1\COC(CC(C)C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-6-22-13(17)8-11-9-23-12(7-10(2)3)16(11,14(18)20-4)15(19)21-5/h8,10,12H,6-7,9H2,1-5H3/b11-8+
InChIKeyMFWJXKDWMCSMBV-DHZHZOJOSA-N
MW328.36 g/mol
LogP1.25
Rot. Bonds6

About dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate

dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate (PubChem CID 135007407) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
PubChem CID135007407
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)/C=C1\COC(CC(C)C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-6-22-13(17)8-11-9-23-12(7-10(2)3)16(11,14(18)20-4)15(19)21-5/h8,10,12H,6-7,9H2,1-5H3/b11-8+
InChIKeyMFWJXKDWMCSMBV-DHZHZOJOSA-N
XLogP1.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate (CID 135007407) is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate is CCOC(=O)/C=C1\COC(CC(C)C)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The InChIKey is MFWJXKDWMCSMBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-22-13(17)8-11-9-23-12(7-10(2)3)16(11,14(18)20-4)15(19)21-5/h8,10,12H,6-7,9H2,1-5H3/b11-8+.
What are the key properties of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-(2-methylpropyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 135007407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).