(2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol

C6H9Cl3O — CID 135006653

IUPAC(2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3/t4-,5-/m0/s1
InChIKeyBPDCSDXBCDGZPH-WHFBIAKZSA-N
MW203.50 g/mol
LogP2.54
Rot. Bonds2

About (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol

(2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol (PubChem CID 135006653) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol
PubChem CID135006653
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name(2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3/t4-,5-/m0/s1
InChIKeyBPDCSDXBCDGZPH-WHFBIAKZSA-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 (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol?
The IUPAC name of (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol (CID 135006653) is (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol?
The canonical SMILES for (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol is C=C[C@H](C)[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol?
The InChIKey is BPDCSDXBCDGZPH-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9Cl3O/c1-3-4(2)5(10)6(7,8)9/h3-5,10H,1H2,2H3/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol?
(2S,3S)-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 (2S,3S)-1,1,1-trichloro-3-methylpent-4-en-2-ol is sourced from PubChem (CID 135006653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).