3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one

C21H38O2Sn — CID 162127100

IUPAC3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)([Sn](C)(C)C)C1.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H15O.C9H14O.3CH3.Sn/c2*1-7-4-8(10)6-9(2,3)5-7;;;;/h4-6H2,1-3H3;4H,5-6H2,1-3H3;3*1H3;
InChIKeyZIEFXSHNTOMIHJ-UHFFFAOYSA-N
MW441.24 g/mol
LogP6.19
Rot. Bonds1

About 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one

3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one (PubChem CID 162127100) has the molecular formula C21H38O2Sn and a molecular weight of 441.24 g/mol. Its IUPAC name is 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one
PubChem CID162127100
Molecular FormulaC21H38O2Sn
Molecular Weight441.24 g/mol
Exact Mass442.19
IUPAC Name3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)([Sn](C)(C)C)C1.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H15O.C9H14O.3CH3.Sn/c2*1-7-4-8(10)6-9(2,3)5-7;;;;/h4-6H2,1-3H3;4H,5-6H2,1-3H3;3*1H3;
InChIKeyZIEFXSHNTOMIHJ-UHFFFAOYSA-N
XLogP6.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one with MolForge

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Related Compounds

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bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3,5,5-trimethylcyclohex-2-en-1-one;urea
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CID 146255597
chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one
CID 67926193
bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
CID 159666803
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
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3,4,4,6,6-pentamethylcyclohept-2-en-1-one
CID 145158727
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CID 175534029

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one?
The IUPAC name of 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one (CID 162127100) is 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one.
What is the SMILES notation for 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one?
The canonical SMILES for 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one is CC1(C)CC(=O)CC(C)([Sn](C)(C)C)C1.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one?
The InChIKey is ZIEFXSHNTOMIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O.C9H14O.3CH3.Sn/c2*1-7-4-8(10)6-9(2,3)5-7;;;;/h4-6H2,1-3H3;4H,5-6H2,1-3H3;3*1H3;.
What are the key properties of 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one?
3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one has a molecular weight of 441.24 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one is sourced from PubChem (CID 162127100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).