1-(buta-1,3-dienoxymethyl)-4-methylbenzene

C12H14O — CID 118966136

IUPAC1-(buta-1,3-dienoxymethyl)-4-methylbenzene
SMILESC=CC=COCc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9H,1,10H2,2H3
InChIKeyZUVPPUISMZWIOC-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.21
Rot. Bonds4

About 1-(buta-1,3-dienoxymethyl)-4-methylbenzene

1-(buta-1,3-dienoxymethyl)-4-methylbenzene (PubChem CID 118966136) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(buta-1,3-dienoxymethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(buta-1,3-dienoxymethyl)-4-methylbenzene
PubChem CID118966136
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-(buta-1,3-dienoxymethyl)-4-methylbenzene
SMILESC=CC=COCc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9H,1,10H2,2H3
InChIKeyZUVPPUISMZWIOC-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.21
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'}

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Related Compounds

1-chloro-4-[2-(4-methylphenyl)ethenoxymethyl]benzene
CID 71391836
(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
CID 142100903
[(1Z,3E)-5,5-dimethylhexa-1,3-dienoxy]methylbenzene
CID 122393351
azane;1-(methoxymethyl)-4-methylbenzene
CID 175555359
(4-methylphenyl)methyl hypochlorite
CID 174764062
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
1-methyl-4-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]benzene
CID 58882996
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
methane;1-methyl-4-[(2E)-penta-2,4-dienoxy]benzene
CID 161371007
1-methyl-4-[4-[(4-methylphenyl)peroxymethyl]phenyl]benzene
CID 20753695

Frequently Asked Questions

What is the IUPAC name of 1-(buta-1,3-dienoxymethyl)-4-methylbenzene?
The IUPAC name of 1-(buta-1,3-dienoxymethyl)-4-methylbenzene (CID 118966136) is 1-(buta-1,3-dienoxymethyl)-4-methylbenzene.
What is the SMILES notation for 1-(buta-1,3-dienoxymethyl)-4-methylbenzene?
The canonical SMILES for 1-(buta-1,3-dienoxymethyl)-4-methylbenzene is C=CC=COCc1ccc(C)cc1.
What is the InChIKey of 1-(buta-1,3-dienoxymethyl)-4-methylbenzene?
The InChIKey is ZUVPPUISMZWIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9H,1,10H2,2H3.
What are the key properties of 1-(buta-1,3-dienoxymethyl)-4-methylbenzene?
1-(buta-1,3-dienoxymethyl)-4-methylbenzene has a molecular weight of 174.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(buta-1,3-dienoxymethyl)-4-methylbenzene is sourced from PubChem (CID 118966136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).