1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene

C15H20 — CID 144579050

IUPAC1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene
SMILESC=CC(=C)c1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C15H20/c1-7-12(3)13-9-8-11(2)10-14(13)15(4,5)6/h7-10H,1,3H2,2,4-6H3
InChIKeyXMGPFPFWSQRYLS-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.49
Rot. Bonds2

About 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene

1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene (PubChem CID 144579050) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene
PubChem CID144579050
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene
SMILESC=CC(=C)c1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C15H20/c1-7-12(3)13-9-8-11(2)10-14(13)15(4,5)6/h7-10H,1,3H2,2,4-6H3
InChIKeyXMGPFPFWSQRYLS-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

O-Xylene
CID 7237
M-Xylene
CID 7929
P-Cymene
CID 7463
1,2,4-Trimethylbenzene
CID 7247
Pentylbenzene
CID 10864
Tert-Butylbenzene
CID 7366
1,2,3-Trimethylbenzene
CID 10686
2-Methylnaphthalene
CID 7055
2,6-Dimethylnaphthalene
CID 11387
4-tert-Butyltoluene
CID 7390
1,4-Diethylbenzene
CID 7734
1,3-Diethylbenzene
CID 8864

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene (CID 144579050) is 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene is C=CC(=C)c1ccc(C)cc1C(C)(C)C.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene?
The InChIKey is XMGPFPFWSQRYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-7-12(3)13-9-8-11(2)10-14(13)15(4,5)6/h7-10H,1,3H2,2,4-6H3.
What are the key properties of 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene?
1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-2-tert-butyl-4-methylbenzene is sourced from PubChem (CID 144579050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).