1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one

C16H24ClOP — CID 174476907

IUPAC1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one
SMILESCc1cccc(Cl)c1C(=O)C(P)C(C)CC(C)(C)C
InChIInChI=1S/C16H24ClOP/c1-10-7-6-8-12(17)13(10)14(18)15(19)11(2)9-16(3,4)5/h6-8,11,15H,9,19H2,1-5H3
InChIKeyJHOPMJRUIPQIBX-UHFFFAOYSA-N
MW298.79 g/mol
LogP5.15
Rot. Bonds4

About 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one

1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one (PubChem CID 174476907) has the molecular formula C16H24ClOP and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one
PubChem CID174476907
Molecular FormulaC16H24ClOP
Molecular Weight298.79 g/mol
Exact Mass298.13
IUPAC Name1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one
SMILESCc1cccc(Cl)c1C(=O)C(P)C(C)CC(C)(C)C
InChIInChI=1S/C16H24ClOP/c1-10-7-6-8-12(17)13(10)14(18)15(19)11(2)9-16(3,4)5/h6-8,11,15H,9,19H2,1-5H3
InChIKeyJHOPMJRUIPQIBX-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.79
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dimethylphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] 2,6-dimethylbenzoate
CID 174966482
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
[(2,6-dichlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanyl]-(2,6-dichlorophenyl)methanone
CID 134205727
1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690
(2,6-dichlorophenyl)-(2,4,4-trimethylpentylphosphanylidene)methanolate
CID 141022998
1-(2,6-dichlorophenyl)-2-phosphanylpentan-1-one
CID 174477057
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
(2,6-dichlorophenyl)-[phenyl(2,4,4-trimethylpentyl)phosphoryl]methanone
CID 18514057
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267
lithium;(2-chloro-6-methylphenyl)-ethylphosphanylmethanone;hydride
CID 174400898
lithium;1-(2,6-dichlorophenyl)-2-phosphanylpentan-1-one;hydride
CID 174477056

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one (CID 174476907) is 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one is Cc1cccc(Cl)c1C(=O)C(P)C(C)CC(C)(C)C.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one?
The InChIKey is JHOPMJRUIPQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClOP/c1-10-7-6-8-12(17)13(10)14(18)15(19)11(2)9-16(3,4)5/h6-8,11,15H,9,19H2,1-5H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one?
1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one has a molecular weight of 298.79 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3,5,5-trimethyl-2-phosphanylhexan-1-one is sourced from PubChem (CID 174476907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).