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

C6H9Cl3O — CID 13238517

IUPAC1,1,1-trichloro-3-methylpent-4-en-2-ol
SMILESC=CC(C)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3
InChIKeyBPDCSDXBCDGZPH-UHFFFAOYSA-N
MW203.50 g/mol
LogP2.54
Rot. Bonds2

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

1,1,1-trichloro-3-methylpent-4-en-2-ol (PubChem CID 13238517) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is 1,1,1-trichloro-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-3-methylpent-4-en-2-ol
PubChem CID13238517
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name1,1,1-trichloro-3-methylpent-4-en-2-ol
SMILESC=CC(C)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3
InChIKeyBPDCSDXBCDGZPH-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-methylpent-4-en-2-ol?
The IUPAC name of 1,1,1-trichloro-3-methylpent-4-en-2-ol (CID 13238517) is 1,1,1-trichloro-3-methylpent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trichloro-3-methylpent-4-en-2-ol?
The canonical SMILES for 1,1,1-trichloro-3-methylpent-4-en-2-ol is C=CC(C)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-methylpent-4-en-2-ol?
The InChIKey is BPDCSDXBCDGZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3.
What are the key properties of 1,1,1-trichloro-3-methylpent-4-en-2-ol?
1,1,1-trichloro-3-methylpent-4-en-2-ol has a molecular weight of 203.50 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-methylpent-4-en-2-ol is sourced from PubChem (CID 13238517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).