2,2-diethyl-4,6,6-trimethylheptanoyl chloride

C14H27ClO — CID 71389962

IUPAC2,2-diethyl-4,6,6-trimethylheptanoyl chloride
SMILESCCC(CC)(CC(C)CC(C)(C)C)C(=O)Cl
InChIInChI=1S/C14H27ClO/c1-7-14(8-2,12(15)16)10-11(3)9-13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyXVOZDMCZWIXQLO-UHFFFAOYSA-N
MW246.82 g/mol
LogP5.02
Rot. Bonds6

About 2,2-diethyl-4,6,6-trimethylheptanoyl chloride

2,2-diethyl-4,6,6-trimethylheptanoyl chloride (PubChem CID 71389962) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is 2,2-diethyl-4,6,6-trimethylheptanoyl chloride.

Molecular Properties

Compound Name2,2-diethyl-4,6,6-trimethylheptanoyl chloride
PubChem CID71389962
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Name2,2-diethyl-4,6,6-trimethylheptanoyl chloride
SMILESCCC(CC)(CC(C)CC(C)(C)C)C(=O)Cl
InChIInChI=1S/C14H27ClO/c1-7-14(8-2,12(15)16)10-11(3)9-13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyXVOZDMCZWIXQLO-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
2-(chloromethyl)-4,4-dimethylpentanoyl chloride
CID 123848323

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4,6,6-trimethylheptanoyl chloride?
The IUPAC name of 2,2-diethyl-4,6,6-trimethylheptanoyl chloride (CID 71389962) is 2,2-diethyl-4,6,6-trimethylheptanoyl chloride.
What is the SMILES notation for 2,2-diethyl-4,6,6-trimethylheptanoyl chloride?
The canonical SMILES for 2,2-diethyl-4,6,6-trimethylheptanoyl chloride is CCC(CC)(CC(C)CC(C)(C)C)C(=O)Cl.
What is the InChIKey of 2,2-diethyl-4,6,6-trimethylheptanoyl chloride?
The InChIKey is XVOZDMCZWIXQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO/c1-7-14(8-2,12(15)16)10-11(3)9-13(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 2,2-diethyl-4,6,6-trimethylheptanoyl chloride?
2,2-diethyl-4,6,6-trimethylheptanoyl chloride has a molecular weight of 246.82 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4,6,6-trimethylheptanoyl chloride is sourced from PubChem (CID 71389962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).