3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one

C19H34O4Si — CID 126960998

IUPAC3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C\OCCC[Si](C)(C)C)CCC1C2(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2)15-8-9-19(18,17(20)16(15)23-14-21-3)10-12-22-11-7-13-24(4,5)6/h10,12,15-16H,7-9,11,13-14H2,1-6H3/b12-10-
InChIKeyPNWPFNZYVKAELQ-BENRWUELSA-N
MW354.56 g/mol
LogP4.24
Rot. Bonds9

About 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one

3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 126960998) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one
PubChem CID126960998
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C\OCCC[Si](C)(C)C)CCC1C2(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2)15-8-9-19(18,17(20)16(15)23-14-21-3)10-12-22-11-7-13-24(4,5)6/h10,12,15-16H,7-9,11,13-14H2,1-6H3/b12-10-
InChIKeyPNWPFNZYVKAELQ-BENRWUELSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one (CID 126960998) is 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one is COCOC1C(=O)C2(/C=C\OCCC[Si](C)(C)C)CCC1C2(C)C.
What is the InChIKey of 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is PNWPFNZYVKAELQ-BENRWUELSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2)15-8-9-19(18,17(20)16(15)23-14-21-3)10-12-22-11-7-13-24(4,5)6/h10,12,15-16H,7-9,11,13-14H2,1-6H3/b12-10-.
What are the key properties of 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one?
3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 354.56 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-7,7-dimethyl-1-[(Z)-2-(3-trimethylsilylpropoxy)ethenyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 126960998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).