1-buta-1,3-dien-2-yloxy-2-methylbenzene

C11H12O — CID 123651418

IUPAC1-buta-1,3-dien-2-yloxy-2-methylbenzene
SMILESC=CC(=C)Oc1ccccc1C
InChIInChI=1S/C11H12O/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8H,1,3H2,2H3
InChIKeyUCKFKOWXMGKCPZ-UHFFFAOYSA-N
MW160.22 g/mol
LogP3.07
Rot. Bonds3

About 1-buta-1,3-dien-2-yloxy-2-methylbenzene

1-buta-1,3-dien-2-yloxy-2-methylbenzene (PubChem CID 123651418) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxy-2-methylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxy-2-methylbenzene
PubChem CID123651418
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name1-buta-1,3-dien-2-yloxy-2-methylbenzene
SMILESC=CC(=C)Oc1ccccc1C
InChIInChI=1S/C11H12O/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8H,1,3H2,2H3
InChIKeyUCKFKOWXMGKCPZ-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-buta-1,3-dien-2-yloxy-2-methylbenzene 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

1-buta-1,3-dien-2-yloxy-4-fluoro-2-methylbenzene
CID 167112017
1-[(E)-but-2-en-2-yl]oxy-2-methylbenzene
CID 23533291
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene
CID 165085463
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
hydroxy-(2-methylphenoxy)-oxosilane
CID 21318177
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate
CID 146516020
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxy-2-methylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yloxy-2-methylbenzene (CID 123651418) is 1-buta-1,3-dien-2-yloxy-2-methylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxy-2-methylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yloxy-2-methylbenzene is C=CC(=C)Oc1ccccc1C.
What is the InChIKey of 1-buta-1,3-dien-2-yloxy-2-methylbenzene?
The InChIKey is UCKFKOWXMGKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-4-10(3)12-11-8-6-5-7-9(11)2/h4-8H,1,3H2,2H3.
What are the key properties of 1-buta-1,3-dien-2-yloxy-2-methylbenzene?
1-buta-1,3-dien-2-yloxy-2-methylbenzene has a molecular weight of 160.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxy-2-methylbenzene is sourced from PubChem (CID 123651418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).