[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate

C19H32O3Si — CID 11823920

IUPAC[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
SMILESCC(=O)O[C@@H](C[C@@H](C)/C(C)=C/C[Si](C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C19H32O3Si/c1-14(11-12-23(4,5)6)15(2)13-19(22-16(3)20)17-9-7-8-10-18(17)21/h9,11,15,19H,7-8,10,12-13H2,1-6H3/b14-11+/t15-,19+/m1/s1
InChIKeyQAGUCAKOVOHEEM-NDVVBYJMSA-N
MW336.55 g/mol
LogP4.91
Rot. Bonds7

About [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate

[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate (PubChem CID 11823920) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
PubChem CID11823920
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
SMILESCC(=O)O[C@@H](C[C@@H](C)/C(C)=C/C[Si](C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C19H32O3Si/c1-14(11-12-23(4,5)6)15(2)13-19(22-16(3)20)17-9-7-8-10-18(17)21/h9,11,15,19H,7-8,10,12-13H2,1-6H3/b14-11+/t15-,19+/m1/s1
InChIKeyQAGUCAKOVOHEEM-NDVVBYJMSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate with MolForge

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Related Compounds

(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 58811405
(3E,7E,9S,10S,12Z)-14-(6-cyclohexyl-3-oxohexan-2-yl)-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 71013410
(9S,10S,11R)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 91394445
(3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 142948665
(7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 164085540
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
3-acetyl-2-cyclohexyl-2H-furan-5-one
CID 15209254
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
CID 10982754
Ethyl 2-ethylidene-6-methyl-3-oxonon-8-enoate
CID 71427748

Frequently Asked Questions

What is the IUPAC name of [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate?
The IUPAC name of [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate (CID 11823920) is [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate.
What is the SMILES notation for [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate?
The canonical SMILES for [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate is CC(=O)O[C@@H](C[C@@H](C)/C(C)=C/C[Si](C)(C)C)C1=CCCCC1=O.
What is the InChIKey of [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate?
The InChIKey is QAGUCAKOVOHEEM-NDVVBYJMSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-14(11-12-23(4,5)6)15(2)13-19(22-16(3)20)17-9-7-8-10-18(17)21/h9,11,15,19H,7-8,10,12-13H2,1-6H3/b14-11+/t15-,19+/m1/s1.
What are the key properties of [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate?
[(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate has a molecular weight of 336.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate is sourced from PubChem (CID 11823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).