1-chloro-6,6-dimethylheptane-2,4-dione

C9H15ClO2 — CID 159748375

IUPAC1-chloro-6,6-dimethylheptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)CCl
InChIInChI=1S/C9H15ClO2/c1-9(2,3)5-7(11)4-8(12)6-10/h4-6H2,1-3H3
InChIKeyOTDPSINZFZEMKB-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.19
Rot. Bonds4

About 1-chloro-6,6-dimethylheptane-2,4-dione

1-chloro-6,6-dimethylheptane-2,4-dione (PubChem CID 159748375) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-chloro-6,6-dimethylheptane-2,4-dione.

Molecular Properties

Compound Name1-chloro-6,6-dimethylheptane-2,4-dione
PubChem CID159748375
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name1-chloro-6,6-dimethylheptane-2,4-dione
SMILESCC(C)(C)CC(=O)CC(=O)CCl
InChIInChI=1S/C9H15ClO2/c1-9(2,3)5-7(11)4-8(12)6-10/h4-6H2,1-3H3
InChIKeyOTDPSINZFZEMKB-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-chlorohexane-2,4-dione
CID 11084040
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
CID 174999023
1-amino-4,4-dimethylpentan-2-one
CID 54132585
potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide
CID 157111043
1,3-dichloropropan-2-one
CID 10793
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
CID 58474334
S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
CID 101492882
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,6-dimethylheptane-2,4-dione?
The IUPAC name of 1-chloro-6,6-dimethylheptane-2,4-dione (CID 159748375) is 1-chloro-6,6-dimethylheptane-2,4-dione.
What is the SMILES notation for 1-chloro-6,6-dimethylheptane-2,4-dione?
The canonical SMILES for 1-chloro-6,6-dimethylheptane-2,4-dione is CC(C)(C)CC(=O)CC(=O)CCl.
What is the InChIKey of 1-chloro-6,6-dimethylheptane-2,4-dione?
The InChIKey is OTDPSINZFZEMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-9(2,3)5-7(11)4-8(12)6-10/h4-6H2,1-3H3.
What are the key properties of 1-chloro-6,6-dimethylheptane-2,4-dione?
1-chloro-6,6-dimethylheptane-2,4-dione has a molecular weight of 190.67 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,6-dimethylheptane-2,4-dione is sourced from PubChem (CID 159748375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).