2,3,3-trimethylheptanoyl chloride

C10H19ClO — CID 134874376

IUPAC2,3,3-trimethylheptanoyl chloride
SMILESCCCCC(C)(C)C(C)C(=O)Cl
InChIInChI=1S/C10H19ClO/c1-5-6-7-10(3,4)8(2)9(11)12/h8H,5-7H2,1-4H3
InChIKeyUGFHGLYHMPXBMI-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.60
Rot. Bonds5

About 2,3,3-trimethylheptanoyl chloride

2,3,3-trimethylheptanoyl chloride (PubChem CID 134874376) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 2,3,3-trimethylheptanoyl chloride.

Molecular Properties

Compound Name2,3,3-trimethylheptanoyl chloride
PubChem CID134874376
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name2,3,3-trimethylheptanoyl chloride
SMILESCCCCC(C)(C)C(C)C(=O)Cl
InChIInChI=1S/C10H19ClO/c1-5-6-7-10(3,4)8(2)9(11)12/h8H,5-7H2,1-4H3
InChIKeyUGFHGLYHMPXBMI-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.60
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

2-(methoxymethyl)-3,3-dimethylheptanoyl chloride
CID 87163174
2,4,4-trimethyloctan-3-ol
CID 57242612
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2-tert-butyl-2-methylhexanamide
CID 175947607
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
2,2-dichlorohexanoyl chloride
CID 20509297
2,3,3-trimethylheptane diisocyanate
CID 21266708
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669
3,3-dimethyldecan-2-ol
CID 87975868

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylheptanoyl chloride?
The IUPAC name of 2,3,3-trimethylheptanoyl chloride (CID 134874376) is 2,3,3-trimethylheptanoyl chloride.
What is the SMILES notation for 2,3,3-trimethylheptanoyl chloride?
The canonical SMILES for 2,3,3-trimethylheptanoyl chloride is CCCCC(C)(C)C(C)C(=O)Cl.
What is the InChIKey of 2,3,3-trimethylheptanoyl chloride?
The InChIKey is UGFHGLYHMPXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-5-6-7-10(3,4)8(2)9(11)12/h8H,5-7H2,1-4H3.
What are the key properties of 2,3,3-trimethylheptanoyl chloride?
2,3,3-trimethylheptanoyl chloride has a molecular weight of 190.71 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylheptanoyl chloride is sourced from PubChem (CID 134874376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).