1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol

C12H15ClO — CID 91655528

IUPAC1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h4,6-7,11,14H,1,5H2,2-3H3
InChIKeyJIRVVZCPLXPMPC-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol

1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol (PubChem CID 91655528) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol
PubChem CID91655528
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h4,6-7,11,14H,1,5H2,2-3H3
InChIKeyJIRVVZCPLXPMPC-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.57
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)but-3-en-1-ol
CID 2757692
2-amino-1-(4-chloro-3,5-dimethylphenyl)ethanol
CID 84775613
(1S)-1-(4-chloro-3,5-dimethylphenyl)butan-1-ol
CID 97293385
(1R)-1-(4-methoxy-3-methylphenyl)but-3-en-1-ol
CID 96823282
1-(4-chloro-2-methylphenyl)but-3-en-1-ol
CID 2757691
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
1-[3-(difluoromethyl)phenyl]but-3-en-1-ol
CID 115527625
(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol
CID 130635000

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol (CID 91655528) is 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol is C=CCC(O)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol?
The InChIKey is JIRVVZCPLXPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h4,6-7,11,14H,1,5H2,2-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol?
1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol has a molecular weight of 210.70 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenyl)but-3-en-1-ol is sourced from PubChem (CID 91655528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).