methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate

C10H19ClO4 — CID 13251517

IUPACmethyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate
SMILESCOC(=O)CC(C(OC)OC)C(C)(C)Cl
InChIInChI=1S/C10H19ClO4/c1-10(2,11)7(6-8(12)13-3)9(14-4)15-5/h7,9H,6H2,1-5H3
InChIKeyVGODJXGEXXTQLM-UHFFFAOYSA-N
MW238.71 g/mol
LogP1.80
Rot. Bonds6

About methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate

methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate (PubChem CID 13251517) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate
PubChem CID13251517
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Namemethyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate
SMILESCOC(=O)CC(C(OC)OC)C(C)(C)Cl
InChIInChI=1S/C10H19ClO4/c1-10(2,11)7(6-8(12)13-3)9(14-4)15-5/h7,9H,6H2,1-5H3
InChIKeyVGODJXGEXXTQLM-UHFFFAOYSA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate?
The IUPAC name of methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate (CID 13251517) is methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate.
What is the SMILES notation for methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate?
The canonical SMILES for methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate is COC(=O)CC(C(OC)OC)C(C)(C)Cl.
What is the InChIKey of methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate?
The InChIKey is VGODJXGEXXTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-10(2,11)7(6-8(12)13-3)9(14-4)15-5/h7,9H,6H2,1-5H3.
What are the key properties of methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate?
methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate has a molecular weight of 238.71 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(dimethoxymethyl)-4-methylpentanoate is sourced from PubChem (CID 13251517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).