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

C20H32O6 — CID 21312660

IUPACdimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C20H32O6/c1-4-5-6-9-16(26-17-10-7-8-13-25-17)12-11-15-14-20(15,18(21)23-2)19(22)24-3/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+
InChIKeyRKDLRCWHQFFXPS-VAWYXSNFSA-N
MW368.47 g/mol
LogP3.39
Rot. Bonds10

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

dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21312660) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21312660
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namedimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1
InChIInChI=1S/C20H32O6/c1-4-5-6-9-16(26-17-10-7-8-13-25-17)12-11-15-14-20(15,18(21)23-2)19(22)24-3/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+
InChIKeyRKDLRCWHQFFXPS-VAWYXSNFSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.39
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'}

Analyze dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21312660) is dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCCC(/C=C/C1CC1(C(=O)OC)C(=O)OC)OC1CCCCO1.
What is the InChIKey of dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is RKDLRCWHQFFXPS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H32O6/c1-4-5-6-9-16(26-17-10-7-8-13-25-17)12-11-15-14-20(15,18(21)23-2)19(22)24-3/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+.
What are the key properties of dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21312660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).