dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate

C17H26O5 — CID 21328860

IUPACdimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyIOUMAJDQFPUUDH-CMDGGOBGSA-N
MW310.39 g/mol
LogP2.68
Rot. Bonds8

About dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328860) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328860
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namedimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyIOUMAJDQFPUUDH-CMDGGOBGSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-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)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328860) is dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCC(C)(C)C(=O)/C=C/C1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is IOUMAJDQFPUUDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-7-10-16(2,3)13(18)9-8-12-11-17(12,14(19)21-4)15(20)22-5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).