methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate

C17H26O4 — CID 22591691

IUPACmethyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(/C=C/CC3(C)OCCO3)(CC1)CC2
InChIInChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h3,5H,4,6-13H2,1-2H3/b5-3+
InChIKeyOUZCGUHYZFRYMU-HWKANZROSA-N
MW294.39 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 22591691) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID22591691
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(/C=C/CC3(C)OCCO3)(CC1)CC2
InChIInChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h3,5H,4,6-13H2,1-2H3/b5-3+
InChIKeyOUZCGUHYZFRYMU-HWKANZROSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate 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 methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate (CID 22591691) is methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(/C=C/CC3(C)OCCO3)(CC1)CC2.
What is the InChIKey of methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is OUZCGUHYZFRYMU-HWKANZROSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(20-12-13-21-15)4-3-5-16-6-9-17(10-7-16,11-8-16)14(18)19-2/h3,5H,4,6-13H2,1-2H3/b5-3+.
What are the key properties of methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 22591691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).