2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene

C12H13ClO — CID 63656035

IUPAC2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene
SMILESC#CCCOc1c(C)cc(Cl)cc1C
InChIInChI=1S/C12H13ClO/c1-4-5-6-14-12-9(2)7-11(13)8-10(12)3/h1,7-8H,5-6H2,2-3H3
InChIKeyUVGXQHYUXKXMNQ-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.36
Rot. Bonds3

About 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene

2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene (PubChem CID 63656035) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene
PubChem CID63656035
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene
SMILESC#CCCOc1c(C)cc(Cl)cc1C
InChIInChI=1S/C12H13ClO/c1-4-5-6-14-12-9(2)7-11(13)8-10(12)3/h1,7-8H,5-6H2,2-3H3
InChIKeyUVGXQHYUXKXMNQ-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
2-but-3-ynoxy-1,3,5-trichlorobenzene
CID 63655420
1-(4-but-3-ynoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 60877811
N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine
CID 55028257
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
5-chloro-2-[3-(4-chloro-2-fluoro-6-methylphenoxy)propoxy]-1-fluoro-3-methylbenzene
CID 123438097
3-(4-chloro-2,6-dimethylphenoxy)-N,N-diethylpropan-1-amine
CID 2249602
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
4-(4-chloro-2,6-dimethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62450741
2-but-3-ynoxy-1,4-dimethylbenzene
CID 63657851

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene?
The IUPAC name of 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene (CID 63656035) is 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene.
What is the SMILES notation for 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene?
The canonical SMILES for 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene is C#CCCOc1c(C)cc(Cl)cc1C.
What is the InChIKey of 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene?
The InChIKey is UVGXQHYUXKXMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-4-5-6-14-12-9(2)7-11(13)8-10(12)3/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene?
2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene has a molecular weight of 208.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene is sourced from PubChem (CID 63656035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).