3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one

C20H38O3Si — CID 54412455

IUPAC3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one
SMILESCOC=C(C)C(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C20H38O3Si/c1-14(2)24(15(3)4,16(5)6)23-19-11-9-18(10-12-19)20(21)17(7)13-22-8/h13-16,18-19H,9-12H2,1-8H3
InChIKeyVVBUGMFMLRYRHV-UHFFFAOYSA-N
MW354.61 g/mol
LogP5.86
Rot. Bonds8

About 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one

3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one (PubChem CID 54412455) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one
PubChem CID54412455
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one
SMILESCOC=C(C)C(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C20H38O3Si/c1-14(2)24(15(3)4,16(5)6)23-19-11-9-18(10-12-19)20(21)17(7)13-22-8/h13-16,18-19H,9-12H2,1-8H3
InChIKeyVVBUGMFMLRYRHV-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3-methylbutan-2-one
CID 9976330
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylsilylbutan-2-one
CID 9980710
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
CID 10530273
1-Cyclohexyl-2-methylidene-4-tri(propan-2-yl)silyloxybutan-1-one
CID 10925808
6-[3-[Tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
CID 57333610
6-[3-[Tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-methoxycyclohex-2-en-1-one
CID 101952025

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one?
The IUPAC name of 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one (CID 54412455) is 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one?
The canonical SMILES for 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one is COC=C(C)C(=O)C1CCC(O[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one?
The InChIKey is VVBUGMFMLRYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-14(2)24(15(3)4,16(5)6)23-19-11-9-18(10-12-19)20(21)17(7)13-22-8/h13-16,18-19H,9-12H2,1-8H3.
What are the key properties of 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one?
3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one has a molecular weight of 354.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-1-[4-tri(propan-2-yl)silyloxycyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 54412455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).