diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

C24H40O6 — CID 21328855

IUPACdiethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-6-9-15-23(4,5)19(30-20-12-10-11-16-29-20)14-13-18-17-24(18,21(25)27-7-2)22(26)28-8-3/h13-14,18-20H,6-12,15-17H2,1-5H3/b14-13+
InChIKeyXPNOEJZJERZJNT-BUHFOSPRSA-N
MW424.58 g/mol
LogP4.80
Rot. Bonds12

About diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate

diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328855) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328855
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Namediethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-6-9-15-23(4,5)19(30-20-12-10-11-16-29-20)14-13-18-17-24(18,21(25)27-7-2)22(26)28-8-3/h13-14,18-20H,6-12,15-17H2,1-5H3/b14-13+
InChIKeyXPNOEJZJERZJNT-BUHFOSPRSA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328855) is diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCC(C)(C)C(/C=C/C1CC1(C(=O)OCC)C(=O)OCC)OC1CCCCO1.
What is the InChIKey of diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is XPNOEJZJERZJNT-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H40O6/c1-6-9-15-23(4,5)19(30-20-12-10-11-16-29-20)14-13-18-17-24(18,21(25)27-7-2)22(26)28-8-3/h13-14,18-20H,6-12,15-17H2,1-5H3/b14-13+.
What are the key properties of diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 424.58 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).