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

C19H30O7 — CID 135007422

IUPACdimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate
SMILESCCCCCCCC1OC/C(=C\C(=O)OCC)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H30O7/c1-5-7-8-9-10-11-15-19(17(21)23-3,18(22)24-4)14(13-26-15)12-16(20)25-6-2/h12,15H,5-11,13H2,1-4H3/b14-12+
InChIKeyNMRCYHZIJINERD-WYMLVPIESA-N
MW370.44 g/mol
LogP2.57
Rot. Bonds10

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

dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate (PubChem CID 135007422) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate
PubChem CID135007422
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate
SMILESCCCCCCCC1OC/C(=C\C(=O)OCC)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H30O7/c1-5-7-8-9-10-11-15-19(17(21)23-3,18(22)24-4)14(13-26-15)12-16(20)25-6-2/h12,15H,5-11,13H2,1-4H3/b14-12+
InChIKeyNMRCYHZIJINERD-WYMLVPIESA-N
XLogP2.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.57
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': '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-heptyloxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate (CID 135007422) is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate is CCCCCCCC1OC/C(=C\C(=O)OCC)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate?
The InChIKey is NMRCYHZIJINERD-WYMLVPIESA-N. The full InChI is InChI=1S/C19H30O7/c1-5-7-8-9-10-11-15-19(17(21)23-3,18(22)24-4)14(13-26-15)12-16(20)25-6-2/h12,15H,5-11,13H2,1-4H3/b14-12+.
What are the key properties of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate?
dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-heptyloxolane-3,3-dicarboxylate has a molecular weight of 370.44 g/mol, XLogP of 2.57, 10 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-heptyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 135007422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).