2-tert-butyl-2-(methoxymethyl)hexanoyl chloride

C12H23ClO2 — CID 87162799

IUPAC2-tert-butyl-2-(methoxymethyl)hexanoyl chloride
SMILESCCCCC(COC)(C(=O)Cl)C(C)(C)C
InChIInChI=1S/C12H23ClO2/c1-6-7-8-12(9-15-5,10(13)14)11(2,3)4/h6-9H2,1-5H3
InChIKeyGKPAUSRBTXPYJP-UHFFFAOYSA-N
MW234.77 g/mol
LogP3.62
Rot. Bonds6

About 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride

2-tert-butyl-2-(methoxymethyl)hexanoyl chloride (PubChem CID 87162799) has the molecular formula C12H23ClO2 and a molecular weight of 234.77 g/mol. Its IUPAC name is 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride.

Molecular Properties

Compound Name2-tert-butyl-2-(methoxymethyl)hexanoyl chloride
PubChem CID87162799
Molecular FormulaC12H23ClO2
Molecular Weight234.77 g/mol
Exact Mass234.14
IUPAC Name2-tert-butyl-2-(methoxymethyl)hexanoyl chloride
SMILESCCCCC(COC)(C(=O)Cl)C(C)(C)C
InChIInChI=1S/C12H23ClO2/c1-6-7-8-12(9-15-5,10(13)14)11(2,3)4/h6-9H2,1-5H3
InChIKeyGKPAUSRBTXPYJP-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-(methoxymethyl)heptan-2-one
CID 88711785
2,2-dichlorohexanoyl chloride
CID 20509297
2-(methoxymethyl)-3,3-dimethylheptanoyl chloride
CID 87163174
3-(methoxymethyl)-3-methylheptane
CID 91024730
2,2-dimethyldodecanoyl chloride
CID 15656432
1-methoxy-2,2-dimethylpentane
CID 57120820
2-butyl-2-chlorohexanoic acid
CID 178066863
3-methoxy-3-methylheptan-2-one
CID 87290850
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513
3-butyl-1-methoxy-3-methyldecan-2-one
CID 170249866
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
2,2,3-tributyl-3-methyloctanoic acid
CID 141094903

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride?
The IUPAC name of 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride (CID 87162799) is 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride.
What is the SMILES notation for 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride?
The canonical SMILES for 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride is CCCCC(COC)(C(=O)Cl)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride?
The InChIKey is GKPAUSRBTXPYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2/c1-6-7-8-12(9-15-5,10(13)14)11(2,3)4/h6-9H2,1-5H3.
What are the key properties of 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride?
2-tert-butyl-2-(methoxymethyl)hexanoyl chloride has a molecular weight of 234.77 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(methoxymethyl)hexanoyl chloride is sourced from PubChem (CID 87162799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).