1,1,1-trichlorobut-3-en-2-ol

C4H5Cl3O — CID 12693686

IUPAC1,1,1-trichlorobut-3-en-2-ol
SMILESC=CC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyKMHCQPDVNFVJIG-UHFFFAOYSA-N
MW175.44 g/mol
LogP1.90
Rot. Bonds1

About 1,1,1-trichlorobut-3-en-2-ol

1,1,1-trichlorobut-3-en-2-ol (PubChem CID 12693686) has the molecular formula C4H5Cl3O and a molecular weight of 175.44 g/mol. Its IUPAC name is 1,1,1-trichlorobut-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichlorobut-3-en-2-ol
PubChem CID12693686
Molecular FormulaC4H5Cl3O
Molecular Weight175.44 g/mol
Exact Mass173.94
IUPAC Name1,1,1-trichlorobut-3-en-2-ol
SMILESC=CC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyKMHCQPDVNFVJIG-UHFFFAOYSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.44
LogP ≤ 51.90
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

(3S)-4-methyl-4-sulfanylpent-1-en-3-ol
CID 90370975
1,1,1-trichloro-4-methylpent-3-en-2-ol
CID 3014424
(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol
CID 102228083
(2S)-1,1,1-trichloropent-4-en-2-ol
CID 54233879
azane;1-chloroprop-2-en-1-ol
CID 118499684
4-ethenylhexa-1,5-dien-3-ol
CID 15402805
(4S)-hexa-1,5-diene-3,4-diol
CID 15562511
azane;2,2,2-trichloroethane-1,1-diol
CID 173440333
(3R)-4,4,5-trifluoro-6-methylhepta-1,5-dien-3-ol
CID 15896422
(5Z)-4,4-dimethylocta-1,5-dien-3-ol
CID 173450369
(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
CID 131230041
3-chloropenta-1,4-diene;silane
CID 174807619

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorobut-3-en-2-ol?
The IUPAC name of 1,1,1-trichlorobut-3-en-2-ol (CID 12693686) is 1,1,1-trichlorobut-3-en-2-ol.
What is the SMILES notation for 1,1,1-trichlorobut-3-en-2-ol?
The canonical SMILES for 1,1,1-trichlorobut-3-en-2-ol is C=CC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorobut-3-en-2-ol?
The InChIKey is KMHCQPDVNFVJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2-3,8H,1H2.
What are the key properties of 1,1,1-trichlorobut-3-en-2-ol?
1,1,1-trichlorobut-3-en-2-ol has a molecular weight of 175.44 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorobut-3-en-2-ol is sourced from PubChem (CID 12693686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).