chloromethane;2,6-dimethylheptan-4-one

C10H21ClO — CID 174654113

IUPACchloromethane;2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)C.CCl
InChIInChI=1S/C9H18O.CH3Cl/c1-7(2)5-9(10)6-8(3)4;1-2/h7-8H,5-6H2,1-4H3;1H3
InChIKeyRMNILRDIKGPZCD-UHFFFAOYSA-N
MW192.73 g/mol
LogP3.50
Rot. Bonds4

About chloromethane;2,6-dimethylheptan-4-one

chloromethane;2,6-dimethylheptan-4-one (PubChem CID 174654113) has the molecular formula C10H21ClO and a molecular weight of 192.73 g/mol. Its IUPAC name is chloromethane;2,6-dimethylheptan-4-one.

Molecular Properties

Compound Namechloromethane;2,6-dimethylheptan-4-one
PubChem CID174654113
Molecular FormulaC10H21ClO
Molecular Weight192.73 g/mol
Exact Mass192.13
IUPAC Namechloromethane;2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)C.CCl
InChIInChI=1S/C9H18O.CH3Cl/c1-7(2)5-9(10)6-8(3)4;1-2/h7-8H,5-6H2,1-4H3;1H3
InChIKeyRMNILRDIKGPZCD-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2,6-dimethylheptan-4-one
CID 135383464
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
2,7,7-trimethyloctan-4-one
CID 62619842
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
2,6-dimethylheptan-4-one;oxolane
CID 23467085
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
4,6-dimethylheptan-2-ol;2,6-dimethylheptan-4-one
CID 146305544
5-methyl-3-oxohexanamide
CID 140847068

Frequently Asked Questions

What is the IUPAC name of chloromethane;2,6-dimethylheptan-4-one?
The IUPAC name of chloromethane;2,6-dimethylheptan-4-one (CID 174654113) is chloromethane;2,6-dimethylheptan-4-one.
What is the SMILES notation for chloromethane;2,6-dimethylheptan-4-one?
The canonical SMILES for chloromethane;2,6-dimethylheptan-4-one is CC(C)CC(=O)CC(C)C.CCl.
What is the InChIKey of chloromethane;2,6-dimethylheptan-4-one?
The InChIKey is RMNILRDIKGPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.CH3Cl/c1-7(2)5-9(10)6-8(3)4;1-2/h7-8H,5-6H2,1-4H3;1H3.
What are the key properties of chloromethane;2,6-dimethylheptan-4-one?
chloromethane;2,6-dimethylheptan-4-one has a molecular weight of 192.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2,6-dimethylheptan-4-one is sourced from PubChem (CID 174654113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).