1,1,1-trichloro-4-methylpent-3-en-2-ol

C6H9Cl3O — CID 3014424

IUPAC1,1,1-trichloro-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-4(2)3-5(10)6(7,8)9/h3,5,10H,1-2H3
InChIKeyVNIRPUMAEZAXLI-UHFFFAOYSA-N
MW203.50 g/mol
LogP2.68
Rot. Bonds1

About 1,1,1-trichloro-4-methylpent-3-en-2-ol

1,1,1-trichloro-4-methylpent-3-en-2-ol (PubChem CID 3014424) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is 1,1,1-trichloro-4-methylpent-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-4-methylpent-3-en-2-ol
PubChem CID3014424
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name1,1,1-trichloro-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-4(2)3-5(10)6(7,8)9/h3,5,10H,1-2H3
InChIKeyVNIRPUMAEZAXLI-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5,5,5-trichloro-2,4-dimethylpent-2-ene
CID 173429059
(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol
CID 102228083
1,1,1-trichlorobut-3-en-2-ol
CID 12693686
4-chloro-2-methylpent-2-ene
CID 12535659
1-germyl-3-methylbut-2-en-1-ol
CID 175741462
3,3-difluoro-6-methyl-1-tri(propan-2-yl)silylhept-5-en-1-yn-4-ol
CID 15495754
(4R)-2,4,5,5-tetramethylhex-2-ene
CID 172513214
3-methyl-1-methylsulfanylbut-2-en-1-ol
CID 90708887
(4R)-2,4-dimethylhex-2-ene
CID 142611901
azane;2,2,2-trichloroethane-1,1-diol
CID 173440333
4-methylpent-3-en-2-yl thiohypochlorite
CID 167216241
7,7,7-trifluoro-2-methylhept-2-en-4-ol
CID 115817040

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-methylpent-3-en-2-ol?
The IUPAC name of 1,1,1-trichloro-4-methylpent-3-en-2-ol (CID 3014424) is 1,1,1-trichloro-4-methylpent-3-en-2-ol.
What is the SMILES notation for 1,1,1-trichloro-4-methylpent-3-en-2-ol?
The canonical SMILES for 1,1,1-trichloro-4-methylpent-3-en-2-ol is CC(C)=CC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-methylpent-3-en-2-ol?
The InChIKey is VNIRPUMAEZAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O/c1-4(2)3-5(10)6(7,8)9/h3,5,10H,1-2H3.
What are the key properties of 1,1,1-trichloro-4-methylpent-3-en-2-ol?
1,1,1-trichloro-4-methylpent-3-en-2-ol has a molecular weight of 203.50 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-methylpent-3-en-2-ol is sourced from PubChem (CID 3014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).