4,4,4-trichloro-2,3,3-trimethylbut-1-ene

C7H11Cl3 — CID 12632777

IUPAC4,4,4-trichloro-2,3,3-trimethylbut-1-ene
SMILESC=C(C)C(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3/c1-5(2)6(3,4)7(8,9)10/h1H2,2-4H3
InChIKeyOFFTUOJFCYACCB-UHFFFAOYSA-N
MW201.52 g/mol
LogP3.96
Rot. Bonds1

About 4,4,4-trichloro-2,3,3-trimethylbut-1-ene

4,4,4-trichloro-2,3,3-trimethylbut-1-ene (PubChem CID 12632777) has the molecular formula C7H11Cl3 and a molecular weight of 201.52 g/mol. Its IUPAC name is 4,4,4-trichloro-2,3,3-trimethylbut-1-ene.

Molecular Properties

Compound Name4,4,4-trichloro-2,3,3-trimethylbut-1-ene
PubChem CID12632777
Molecular FormulaC7H11Cl3
Molecular Weight201.52 g/mol
Exact Mass199.99
IUPAC Name4,4,4-trichloro-2,3,3-trimethylbut-1-ene
SMILESC=C(C)C(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3/c1-5(2)6(3,4)7(8,9)10/h1H2,2-4H3
InChIKeyOFFTUOJFCYACCB-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-methylprop-2-ene-1,1-diamine
CID 123338882
3,4-dichloro-2,3-dimethylbut-1-ene
CID 15093600
1-chloro-1,1-difluoroethane;1,1-difluoroethene;hydrochloride
CID 157459309
bis(2,3-dimethylbut-3-en-2-amine);dihydrochloride
CID 174877306
2,3-dichloro-3-methylbut-1-ene
CID 12615568
tris(2,3-dimethylbut-3-en-2-yl) phosphate
CID 88802532
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
2-bromo-3,3-dichlorobut-1-ene
CID 12836192
2,3-dimethylbut-3-en-2-ylazanide;bis(rutherfordium)
CID 159971843
2-methylprop-2-ene-1,1,1-triol
CID 14026294
bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol
CID 159752258
2,5-dichloro-2,5-dimethylhexane;2,5-dimethylhexa-1,5-diene
CID 88686201

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2,3,3-trimethylbut-1-ene?
The IUPAC name of 4,4,4-trichloro-2,3,3-trimethylbut-1-ene (CID 12632777) is 4,4,4-trichloro-2,3,3-trimethylbut-1-ene.
What is the SMILES notation for 4,4,4-trichloro-2,3,3-trimethylbut-1-ene?
The canonical SMILES for 4,4,4-trichloro-2,3,3-trimethylbut-1-ene is C=C(C)C(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2,3,3-trimethylbut-1-ene?
The InChIKey is OFFTUOJFCYACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3/c1-5(2)6(3,4)7(8,9)10/h1H2,2-4H3.
What are the key properties of 4,4,4-trichloro-2,3,3-trimethylbut-1-ene?
4,4,4-trichloro-2,3,3-trimethylbut-1-ene has a molecular weight of 201.52 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2,3,3-trimethylbut-1-ene is sourced from PubChem (CID 12632777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).