3,3-dimethyloctanoyl chloride

C10H19ClO — CID 56622990

IUPAC3,3-dimethyloctanoyl chloride
SMILESCCCCCC(C)(C)CC(=O)Cl
InChIInChI=1S/C10H19ClO/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3
InChIKeySYEZSRFAWVLENF-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.75
Rot. Bonds6

About 3,3-dimethyloctanoyl chloride

3,3-dimethyloctanoyl chloride (PubChem CID 56622990) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 3,3-dimethyloctanoyl chloride.

Molecular Properties

Compound Name3,3-dimethyloctanoyl chloride
PubChem CID56622990
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name3,3-dimethyloctanoyl chloride
SMILESCCCCCC(C)(C)CC(=O)Cl
InChIInChI=1S/C10H19ClO/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3
InChIKeySYEZSRFAWVLENF-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
potassium;3,3-dimethylhexanoyl chloride;hydroxide
CID 143631773
methyl 3,3-dimethylhenicosanoate
CID 575395
2,2-dimethyldodecanoyl chloride
CID 15656432
16,16,21,21-tetramethylhexatriacontane
CID 174880889
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
7,7-dimethyltridecan-2-one
CID 19931393
2,2-dimethyloctyl butanoate
CID 126672367
2,2-dimethyldecan-1-ol
CID 520069
3,3-dimethyloctan-1-ol
CID 18704344
2-chloro-2-methylheptanoic acid
CID 154037694

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloctanoyl chloride?
The IUPAC name of 3,3-dimethyloctanoyl chloride (CID 56622990) is 3,3-dimethyloctanoyl chloride.
What is the SMILES notation for 3,3-dimethyloctanoyl chloride?
The canonical SMILES for 3,3-dimethyloctanoyl chloride is CCCCCC(C)(C)CC(=O)Cl.
What is the InChIKey of 3,3-dimethyloctanoyl chloride?
The InChIKey is SYEZSRFAWVLENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3.
What are the key properties of 3,3-dimethyloctanoyl chloride?
3,3-dimethyloctanoyl chloride has a molecular weight of 190.71 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloctanoyl chloride is sourced from PubChem (CID 56622990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).