1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone

C18H26OSn — CID 135006832

IUPAC1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone
SMILESC[Sn](C)(C)CC1=C(CC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C15H17O.3CH3.Sn/c1-12-7-5-6-10-14(12)11-15(16)13-8-3-2-4-9-13;;;;/h2-4,8-9H,1,5-7,10-11H2;3*1H3;
InChIKeyXGBCSROUVAKUOB-UHFFFAOYSA-N
MW377.12 g/mol
LogP5.47
Rot. Bonds5

About 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone

1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone (PubChem CID 135006832) has the molecular formula C18H26OSn and a molecular weight of 377.12 g/mol. Its IUPAC name is 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone
PubChem CID135006832
Molecular FormulaC18H26OSn
Molecular Weight377.12 g/mol
Exact Mass378.10
IUPAC Name1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone
SMILESC[Sn](C)(C)CC1=C(CC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C15H17O.3CH3.Sn/c1-12-7-5-6-10-14(12)11-15(16)13-8-3-2-4-9-13;;;;/h2-4,8-9H,1,5-7,10-11H2;3*1H3;
InChIKeyXGBCSROUVAKUOB-UHFFFAOYSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.12
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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bis(1,3-diphenylpropane-1,3-dione);zinc
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2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone?
The IUPAC name of 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone (CID 135006832) is 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone is C[Sn](C)(C)CC1=C(CC(=O)c2ccccc2)CCCC1.
What is the InChIKey of 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone?
The InChIKey is XGBCSROUVAKUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O.3CH3.Sn/c1-12-7-5-6-10-14(12)11-15(16)13-8-3-2-4-9-13;;;;/h2-4,8-9H,1,5-7,10-11H2;3*1H3;.
What are the key properties of 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone?
1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone has a molecular weight of 377.12 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 135006832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).