1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one

C15H20Cl2O — CID 114973862

IUPAC1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C15H20Cl2O/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10H,7,9H2,1-4H3
InChIKeyNNGXYVWGBYYVCC-UHFFFAOYSA-N
MW287.23 g/mol
LogP5.18
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one

1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one (PubChem CID 114973862) has the molecular formula C15H20Cl2O and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
PubChem CID114973862
Molecular FormulaC15H20Cl2O
Molecular Weight287.23 g/mol
Exact Mass286.09
IUPAC Name1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C15H20Cl2O/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10H,7,9H2,1-4H3
InChIKeyNNGXYVWGBYYVCC-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.23
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
4-amino-1-(2,5-dichlorophenyl)heptan-2-one
CID 116607917
1-(2,5-dichlorophenyl)-3-propan-2-yloxypropan-2-one
CID 105102601
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
CID 79492729
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one (CID 114973862) is 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one is CC(CC(=O)Cc1cc(Cl)ccc1Cl)C(C)(C)C.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one?
The InChIKey is NNGXYVWGBYYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10H,7,9H2,1-4H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one?
1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one has a molecular weight of 287.23 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 114973862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).