acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol

C8H13Cl3O3 — CID 71354312

IUPACacetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@@H](O)C(Cl)(Cl)Cl.CC(=O)O
InChIInChI=1S/C6H9Cl3O.C2H4O2/c1-4(2)3-5(10)6(7,8)9;1-2(3)4/h5,10H,1,3H2,2H3;1H3,(H,3,4)/t5-;/m1./s1
InChIKeyLXCZTWLUWCHKLG-NUBCRITNSA-N
MW263.55 g/mol
LogP2.77
Rot. Bonds2

About acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol

acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol (PubChem CID 71354312) has the molecular formula C8H13Cl3O3 and a molecular weight of 263.55 g/mol. Its IUPAC name is acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Nameacetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
PubChem CID71354312
Molecular FormulaC8H13Cl3O3
Molecular Weight263.55 g/mol
Exact Mass261.99
IUPAC Nameacetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@@H](O)C(Cl)(Cl)Cl.CC(=O)O
InChIInChI=1S/C6H9Cl3O.C2H4O2/c1-4(2)3-5(10)6(7,8)9;1-2(3)4/h5,10H,1,3H2,2H3;1H3,(H,3,4)/t5-;/m1./s1
InChIKeyLXCZTWLUWCHKLG-NUBCRITNSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol?
The IUPAC name of acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol (CID 71354312) is acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol.
What is the SMILES notation for acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol?
The canonical SMILES for acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol is C=C(C)C[C@@H](O)C(Cl)(Cl)Cl.CC(=O)O.
What is the InChIKey of acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol?
The InChIKey is LXCZTWLUWCHKLG-NUBCRITNSA-N. The full InChI is InChI=1S/C6H9Cl3O.C2H4O2/c1-4(2)3-5(10)6(7,8)9;1-2(3)4/h5,10H,1,3H2,2H3;1H3,(H,3,4)/t5-;/m1./s1.
What are the key properties of acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol?
acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol has a molecular weight of 263.55 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol is sourced from PubChem (CID 71354312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).