chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one

C15H19ClO — CID 67926193

IUPACchlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.Clc1ccccc1
InChIInChI=1S/C9H14O.C6H5Cl/c1-7-4-8(10)6-9(2,3)5-7;7-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;1-5H
InChIKeySVWFGHYLULZXOF-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.66
Rot. Bonds

About chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one

chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 67926193) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namechlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID67926193
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Namechlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.Clc1ccccc1
InChIInChI=1S/C9H14O.C6H5Cl/c1-7-4-8(10)6-9(2,3)5-7;7-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;1-5H
InChIKeySVWFGHYLULZXOF-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
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CID 175534029
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
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cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
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3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one (CID 67926193) is chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is SVWFGHYLULZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C6H5Cl/c1-7-4-8(10)6-9(2,3)5-7;7-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;1-5H.
What are the key properties of chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one?
chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 250.77 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 67926193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).