4-tert-butyl-2-methyl-1-prop-1-ynylbenzene

C14H18 — CID 173394567

IUPAC4-tert-butyl-2-methyl-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C14H18/c1-6-7-12-8-9-13(10-11(12)2)14(3,4)5/h8-10H,1-5H3
InChIKeyWWOFEKXMKRPXKY-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.66
Rot. Bonds

About 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene

4-tert-butyl-2-methyl-1-prop-1-ynylbenzene (PubChem CID 173394567) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1-prop-1-ynylbenzene
PubChem CID173394567
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name4-tert-butyl-2-methyl-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C14H18/c1-6-7-12-8-9-13(10-11(12)2)14(3,4)5/h8-10H,1-5H3
InChIKeyWWOFEKXMKRPXKY-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[5-tert-butyl-2-[2-[2,4,5-tris[2-[4-tert-butyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 102208638
1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
CID 177106593
5-tert-butyl-2-methylaniline
CID 13089979
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638
4-tert-butyl-1-ethynyl-2-fluorobenzene
CID 88870320
(4-tert-butyl-2-methylphenyl) thiohypochlorite
CID 21491451
4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride
CID 160880987
2-(2,4-dimethylphenyl)ethynylthallium
CID 142762596
4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene
CID 141432591
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573
bis(5-tert-butyl-2-methylphenyl)phosphinous acid
CID 71196791

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene?
The IUPAC name of 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene (CID 173394567) is 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene.
What is the SMILES notation for 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene?
The canonical SMILES for 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene is CC#Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene?
The InChIKey is WWOFEKXMKRPXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-6-7-12-8-9-13(10-11(12)2)14(3,4)5/h8-10H,1-5H3.
What are the key properties of 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene?
4-tert-butyl-2-methyl-1-prop-1-ynylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1-prop-1-ynylbenzene is sourced from PubChem (CID 173394567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).