(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol

C7H11Cl3O — CID 102228083

IUPAC(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol
SMILESCC(C)/C=C/C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O/c1-5(2)3-4-6(11)7(8,9)10/h3-6,11H,1-2H3/b4-3+
InChIKeyOCYKESOIPVUYAT-ONEGZZNKSA-N
MW217.52 g/mol
LogP2.93
Rot. Bonds2

About (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol

(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol (PubChem CID 102228083) has the molecular formula C7H11Cl3O and a molecular weight of 217.52 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol
PubChem CID102228083
Molecular FormulaC7H11Cl3O
Molecular Weight217.52 g/mol
Exact Mass215.99
IUPAC Name(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol
SMILESCC(C)/C=C/C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O/c1-5(2)3-4-6(11)7(8,9)10/h3-6,11H,1-2H3/b4-3+
InChIKeyOCYKESOIPVUYAT-ONEGZZNKSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.52
LogP ≤ 52.93
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 (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol (CID 102228083) is (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol is CC(C)/C=C/C(O)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol?
The InChIKey is OCYKESOIPVUYAT-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11Cl3O/c1-5(2)3-4-6(11)7(8,9)10/h3-6,11H,1-2H3/b4-3+.
What are the key properties of (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol?
(E)-1,1,1-trichloro-5-methylhex-3-en-2-ol has a molecular weight of 217.52 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-5-methylhex-3-en-2-ol is sourced from PubChem (CID 102228083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).