diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

C23H38O6 — CID 21328862

IUPACdiethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(C)(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C23H38O6/c1-5-8-10-14-22(4,29-19-12-9-11-16-28-19)15-13-18-17-23(18,20(24)26-6-2)21(25)27-7-3/h13,15,18-19H,5-12,14,16-17H2,1-4H3/b15-13+
InChIKeyROGPFMJXELVDPA-FYWRMAATSA-N
MW410.55 g/mol
LogP4.56
Rot. Bonds12

About diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328862) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328862
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namediethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(C)(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C23H38O6/c1-5-8-10-14-22(4,29-19-12-9-11-16-28-19)15-13-18-17-23(18,20(24)26-6-2)21(25)27-7-3/h13,15,18-19H,5-12,14,16-17H2,1-4H3/b15-13+
InChIKeyROGPFMJXELVDPA-FYWRMAATSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328862) is diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCCC(C)(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1.
What is the InChIKey of diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is ROGPFMJXELVDPA-FYWRMAATSA-N. The full InChI is InChI=1S/C23H38O6/c1-5-8-10-14-22(4,29-19-12-9-11-16-28-19)15-13-18-17-23(18,20(24)26-6-2)21(25)27-7-3/h13,15,18-19H,5-12,14,16-17H2,1-4H3/b15-13+.
What are the key properties of diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).