1-(4-chloro-3-methylphenyl)but-3-en-1-ol

C11H13ClO — CID 2757692

IUPAC1-(4-chloro-3-methylphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H13ClO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11,13H,1,4H2,2H3
InChIKeyRLWVFWNSWKIUQY-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)but-3-en-1-ol

1-(4-chloro-3-methylphenyl)but-3-en-1-ol (PubChem CID 2757692) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)but-3-en-1-ol
PubChem CID2757692
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name1-(4-chloro-3-methylphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H13ClO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11,13H,1,4H2,2H3
InChIKeyRLWVFWNSWKIUQY-UHFFFAOYSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.26
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

1-(4-chloro-3-methylphenyl)hex-5-en-1-ol
CID 115804467
1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol
CID 91655528
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
(1R)-1-(4-methoxy-3-methylphenyl)but-3-en-1-ol
CID 96823282
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
1-(4-chloro-3-methylphenyl)but-3-yn-1-ol
CID 115840154
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)but-3-en-1-ol?
The IUPAC name of 1-(4-chloro-3-methylphenyl)but-3-en-1-ol (CID 2757692) is 1-(4-chloro-3-methylphenyl)but-3-en-1-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)but-3-en-1-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)but-3-en-1-ol is C=CCC(O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)but-3-en-1-ol?
The InChIKey is RLWVFWNSWKIUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7,11,13H,1,4H2,2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)but-3-en-1-ol?
1-(4-chloro-3-methylphenyl)but-3-en-1-ol has a molecular weight of 196.68 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)but-3-en-1-ol is sourced from PubChem (CID 2757692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).