3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one

C20H34O5Si — CID 159783595

IUPAC3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one
SMILESC=C(OCC[Si](C)(C)C)C1CCCC(=O)C1.O=C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24O2Si.C7H10O3/c1-11(15-8-9-16(2,3)4)12-6-5-7-13(14)10-12;8-6-3-1-2-5(4-6)7(9)10/h12H,1,5-10H2,2-4H3;5H,1-4H2,(H,9,10)
InChIKeyNHRBTUOSPDVVJB-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.44
Rot. Bonds6

About 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one

3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one (PubChem CID 159783595) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one
PubChem CID159783595
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one
SMILESC=C(OCC[Si](C)(C)C)C1CCCC(=O)C1.O=C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24O2Si.C7H10O3/c1-11(15-8-9-16(2,3)4)12-6-5-7-13(14)10-12;8-6-3-1-2-5(4-6)7(9)10/h12H,1,5-10H2,2-4H3;5H,1-4H2,(H,9,10)
InChIKeyNHRBTUOSPDVVJB-UHFFFAOYSA-N
XLogP4.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
(1S)-3-oxocyclooctane-1-carboxylic acid
CID 100621947
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
3-(1-cyclopentylethenyl)cyclohexan-1-one
CID 71345837
(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
3-oxocyclohexane-1-carboxamide
CID 55290192
3-oxocyclopentane-1-carboxylic acid
CID 175785263
(3-oxocyclohexanecarbonyl)oxycarbamic acid
CID 88691017
2-trimethylsilylethyl 3-methylcyclohexane-1-carboxylate
CID 59599392
3-(4-propoxybenzoyl)cyclohexan-1-one
CID 79625101
(3R)-3-(cyclohexanecarbonyl)cyclohexan-1-one
CID 146165342
2-methylcyclohexane-1-carboxylic acid;2-trimethylsilylethyl 2-methylcyclohexane-1-carboxylate
CID 161025451

Frequently Asked Questions

What is the IUPAC name of 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one?
The IUPAC name of 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one (CID 159783595) is 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one.
What is the SMILES notation for 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one?
The canonical SMILES for 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one is C=C(OCC[Si](C)(C)C)C1CCCC(=O)C1.O=C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one?
The InChIKey is NHRBTUOSPDVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2Si.C7H10O3/c1-11(15-8-9-16(2,3)4)12-6-5-7-13(14)10-12;8-6-3-1-2-5(4-6)7(9)10/h12H,1,5-10H2,2-4H3;5H,1-4H2,(H,9,10).
What are the key properties of 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one?
3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one has a molecular weight of 382.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclohexane-1-carboxylic acid;3-[1-(2-trimethylsilylethoxy)ethenyl]cyclohexan-1-one is sourced from PubChem (CID 159783595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).