4-chloro-1,1-diethoxy-2-methylbut-2-ene

C9H17ClO2 — CID 88753593

IUPAC4-chloro-1,1-diethoxy-2-methylbut-2-ene
SMILESCCOC(OCC)C(C)=CCCl
InChIInChI=1S/C9H17ClO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3
InChIKeyCGDHTIAGYOVFKX-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.57
Rot. Bonds6

About 4-chloro-1,1-diethoxy-2-methylbut-2-ene

4-chloro-1,1-diethoxy-2-methylbut-2-ene (PubChem CID 88753593) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 4-chloro-1,1-diethoxy-2-methylbut-2-ene.

Molecular Properties

Compound Name4-chloro-1,1-diethoxy-2-methylbut-2-ene
PubChem CID88753593
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name4-chloro-1,1-diethoxy-2-methylbut-2-ene
SMILESCCOC(OCC)C(C)=CCCl
InChIInChI=1S/C9H17ClO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3
InChIKeyCGDHTIAGYOVFKX-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.57
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

1,1-Diethoxy-3-methyl-2-butene
CID 5215320
(E)-1,1-diethoxy-2-methylbut-2-ene
CID 11521131
Acetaldehyde diprenyl acetal
CID 129751142
2-Butene, 3-methyl-1,1-bis[(3-methyl-2-butenyl)oxy]-
CID 9899515
1-Chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene
CID 10943482
(E)-2-(4-Chloro-2-methylbut-2-en yloxy)tetrahydro-2H-pyran
CID 11138218
2-[(Z)-4-chloro-2-methylbut-2-enoxy]oxane
CID 13821192
3-Methyl-1,1-bis(2-methylprop-2-enoxy)but-2-ene
CID 21515681
2,5-Diethoxy-3-methyl-2,5-dihydro-furan
CID 567466
1-Chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene
CID 5366373
1-Chloro-5-(1-ethoxy)ethoxy-3-methyl-1,3-pentadiene
CID 101588468
2-[(1E)-3-Chloro-1-methyl-1-propen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10536214

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-diethoxy-2-methylbut-2-ene?
The IUPAC name of 4-chloro-1,1-diethoxy-2-methylbut-2-ene (CID 88753593) is 4-chloro-1,1-diethoxy-2-methylbut-2-ene.
What is the SMILES notation for 4-chloro-1,1-diethoxy-2-methylbut-2-ene?
The canonical SMILES for 4-chloro-1,1-diethoxy-2-methylbut-2-ene is CCOC(OCC)C(C)=CCCl.
What is the InChIKey of 4-chloro-1,1-diethoxy-2-methylbut-2-ene?
The InChIKey is CGDHTIAGYOVFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-4-11-9(12-5-2)8(3)6-7-10/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 4-chloro-1,1-diethoxy-2-methylbut-2-ene?
4-chloro-1,1-diethoxy-2-methylbut-2-ene has a molecular weight of 192.69 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-diethoxy-2-methylbut-2-ene is sourced from PubChem (CID 88753593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).