1-(cyclobuten-1-ylmethyl)-4-methylbenzene

C12H14 — CID 57287069

IUPAC1-(cyclobuten-1-ylmethyl)-4-methylbenzene
SMILESCc1ccc(CC2=CCC2)cc1
InChIInChI=1S/C12H14/c1-10-5-7-12(8-6-10)9-11-3-2-4-11/h3,5-8H,2,4,9H2,1H3
InChIKeyDLTVLOPQEQQLDD-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.26
Rot. Bonds2

About 1-(cyclobuten-1-ylmethyl)-4-methylbenzene

1-(cyclobuten-1-ylmethyl)-4-methylbenzene (PubChem CID 57287069) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-(cyclobuten-1-ylmethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(cyclobuten-1-ylmethyl)-4-methylbenzene
PubChem CID57287069
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-(cyclobuten-1-ylmethyl)-4-methylbenzene
SMILESCc1ccc(CC2=CCC2)cc1
InChIInChI=1S/C12H14/c1-10-5-7-12(8-6-10)9-11-3-2-4-11/h3,5-8H,2,4,9H2,1H3
InChIKeyDLTVLOPQEQQLDD-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(cyclobuten-1-ylmethyl)benzene
CID 71773311
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
1-methyl-4-[(4-methylphenyl)methyl]benzene;pentafluoro-λ5-phosphane
CID 91507263
butane;1-(cyclobuten-1-yl)-4-methylbenzene;ethane
CID 145163186
1-(chloromethyl)-4-[(4-methylphenyl)methyl]benzene
CID 22408145
1-benzyl-4-methylbenzene;toluene
CID 144690555
2,6-bis[(4-methylphenyl)methyl]naphthalene
CID 58774647
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
dimethyl-[4-[(4-methylphenyl)methyl]phenyl]silane
CID 173381996
5-[(4-methylphenyl)methyl]-1,2,3,6-tetrahydropyridin-3-amine
CID 165456524

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobuten-1-ylmethyl)-4-methylbenzene?
The IUPAC name of 1-(cyclobuten-1-ylmethyl)-4-methylbenzene (CID 57287069) is 1-(cyclobuten-1-ylmethyl)-4-methylbenzene.
What is the SMILES notation for 1-(cyclobuten-1-ylmethyl)-4-methylbenzene?
The canonical SMILES for 1-(cyclobuten-1-ylmethyl)-4-methylbenzene is Cc1ccc(CC2=CCC2)cc1.
What is the InChIKey of 1-(cyclobuten-1-ylmethyl)-4-methylbenzene?
The InChIKey is DLTVLOPQEQQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-10-5-7-12(8-6-10)9-11-3-2-4-11/h3,5-8H,2,4,9H2,1H3.
What are the key properties of 1-(cyclobuten-1-ylmethyl)-4-methylbenzene?
1-(cyclobuten-1-ylmethyl)-4-methylbenzene has a molecular weight of 158.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobuten-1-ylmethyl)-4-methylbenzene is sourced from PubChem (CID 57287069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).