4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride

C7H14Cl2O2 — CID 172712519

IUPAC4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride
SMILESCOC(OC)C(C)=CCCl.Cl
InChIInChI=1S/C7H13ClO2.ClH/c1-6(4-5-8)7(9-2)10-3;/h4,7H,5H2,1-3H3;1H
InChIKeyFKXVYCCWPIHFEE-UHFFFAOYSA-N
MW201.09 g/mol
LogP2.21
Rot. Bonds4

About 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride

4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride (PubChem CID 172712519) has the molecular formula C7H14Cl2O2 and a molecular weight of 201.09 g/mol. Its IUPAC name is 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride.

Molecular Properties

Compound Name4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride
PubChem CID172712519
Molecular FormulaC7H14Cl2O2
Molecular Weight201.09 g/mol
Exact Mass200.04
IUPAC Name4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride
SMILESCOC(OC)C(C)=CCCl.Cl
InChIInChI=1S/C7H13ClO2.ClH/c1-6(4-5-8)7(9-2)10-3;/h4,7H,5H2,1-3H3;1H
InChIKeyFKXVYCCWPIHFEE-UHFFFAOYSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.09
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene
CID 10943482
1-Chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene
CID 5366373
(E)-4-chloro-1,1-dimethoxy-3-methylbut-2-ene
CID 10964863
(E)-4-chloro-1,1-dimethoxybut-2-ene
CID 15827966
(Z)-1,2-dichloro-3,3-dimethoxyprop-1-ene
CID 20303574
1,2-Dichloro-3,3-dimethoxyprop-1-ene
CID 53673564
4-Chloro-1,1-dimethoxy-2-methylbut-2-ene
CID 53854666
4-Chloro-1,1-dimethyoxy-2-butene
CID 53977328
4-Chloro-1,1-dimethoxy-3-methylbut-2-ene
CID 54169371
4-Chloro-1,1-diethoxy-2-methylbut-2-ene
CID 88753593
4-Chloro-2-methyl-2-buten-1-al-dimethyl-acetal chloride
CID 131726682
CID 145776514
CID 145776514

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride?
The IUPAC name of 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride (CID 172712519) is 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride.
What is the SMILES notation for 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride?
The canonical SMILES for 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride is COC(OC)C(C)=CCCl.Cl.
What is the InChIKey of 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride?
The InChIKey is FKXVYCCWPIHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2.ClH/c1-6(4-5-8)7(9-2)10-3;/h4,7H,5H2,1-3H3;1H.
What are the key properties of 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride?
4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride has a molecular weight of 201.09 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dimethoxy-2-methylbut-2-ene;hydrochloride is sourced from PubChem (CID 172712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).