1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol

C11H12Cl2O — CID 79191000

IUPAC1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3
InChIKeyIPOSLKJPHYYMOU-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.99
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol

1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol (PubChem CID 79191000) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
PubChem CID79191000
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3
InChIKeyIPOSLKJPHYYMOU-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol (CID 79191000) is 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol is CC(C)=CC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol?
The InChIKey is IPOSLKJPHYYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol?
1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol has a molecular weight of 231.12 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 79191000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).