chloromethyl 3-methoxy-2,2-dimethylpropanoate

C7H13ClO3 — CID 14459693

IUPACchloromethyl 3-methoxy-2,2-dimethylpropanoate
SMILESCOCC(C)(C)C(=O)OCCl
InChIInChI=1S/C7H13ClO3/c1-7(2,4-10-3)6(9)11-5-8/h4-5H2,1-3H3
InChIKeyHVZVGRJBAPGEJO-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.40
Rot. Bonds4

About chloromethyl 3-methoxy-2,2-dimethylpropanoate

chloromethyl 3-methoxy-2,2-dimethylpropanoate (PubChem CID 14459693) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is chloromethyl 3-methoxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namechloromethyl 3-methoxy-2,2-dimethylpropanoate
PubChem CID14459693
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Namechloromethyl 3-methoxy-2,2-dimethylpropanoate
SMILESCOCC(C)(C)C(=O)OCCl
InChIInChI=1S/C7H13ClO3/c1-7(2,4-10-3)6(9)11-5-8/h4-5H2,1-3H3
InChIKeyHVZVGRJBAPGEJO-UHFFFAOYSA-N
XLogP1.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 2,2-dimethylhexanoate
CID 87893162
[hydroxy-[(3-methoxy-2,2-dimethylpropanoyl)oxymethoxy]phosphoryl]formic acid
CID 23387641
methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
CID 14093553
bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate
CID 58658240
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
CID 121474293
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
CID 142554526
1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
CID 87103469
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid
CID 88785162

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-methoxy-2,2-dimethylpropanoate?
The IUPAC name of chloromethyl 3-methoxy-2,2-dimethylpropanoate (CID 14459693) is chloromethyl 3-methoxy-2,2-dimethylpropanoate.
What is the SMILES notation for chloromethyl 3-methoxy-2,2-dimethylpropanoate?
The canonical SMILES for chloromethyl 3-methoxy-2,2-dimethylpropanoate is COCC(C)(C)C(=O)OCCl.
What is the InChIKey of chloromethyl 3-methoxy-2,2-dimethylpropanoate?
The InChIKey is HVZVGRJBAPGEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-7(2,4-10-3)6(9)11-5-8/h4-5H2,1-3H3.
What are the key properties of chloromethyl 3-methoxy-2,2-dimethylpropanoate?
chloromethyl 3-methoxy-2,2-dimethylpropanoate has a molecular weight of 180.63 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-methoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 14459693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).