1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol

C11H12Cl2O — CID 115816915

IUPAC1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,1,3H2,2H3
InChIKeyHWAZEBOCRUDDFM-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.99
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol

1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol (PubChem CID 115816915) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
PubChem CID115816915
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,1,3H2,2H3
InChIKeyHWAZEBOCRUDDFM-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
CID 115816867
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
[1-(3-chloro-5-methylphenyl)-3-methylbut-3-enyl]hydrazine
CID 105319456
1-(3,5-dichlorophenyl)hexan-1-ol
CID 65149742
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
1-(4-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816783
N-butan-2-yl-3-(3,5-dichlorophenyl)-3-hydroxypropanamide
CID 111664610
1-(3-fluoro-4-methylphenyl)-3-methylbut-3-en-1-ol
CID 79177359
2-(4-chlorophenyl)-1-(3,5-dichlorophenyl)ethanol
CID 63519476
3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
CID 79118978

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol (CID 115816915) is 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol?
The InChIKey is HWAZEBOCRUDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,1,3H2,2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol?
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol has a molecular weight of 231.12 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 115816915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).