1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene

C14H18O2 — CID 160733436

IUPAC1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
SMILESCOc1ccc(C#CC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18O2/c1-14(2,3)9-8-11-6-7-12(15-4)10-13(11)16-5/h6-7,10H,1-5H3
InChIKeyIDRHXBNBBQMGEY-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.10
Rot. Bonds2

About 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene

1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene (PubChem CID 160733436) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
PubChem CID160733436
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
SMILESCOc1ccc(C#CC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18O2/c1-14(2,3)9-8-11-6-7-12(15-4)10-13(11)16-5/h6-7,10H,1-5H3
InChIKeyIDRHXBNBBQMGEY-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(2-fluoro-4-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997086
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate
CID 160884376
1,2,3,5-tetramethoxybenzene;1,2,4-trimethoxybenzene
CID 54271001
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1-(4,4-dimethylpent-2-ynyl)-4-methoxybenzene
CID 86076058

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene (CID 160733436) is 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene is COc1ccc(C#CC(C)(C)C)c(OC)c1.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene?
The InChIKey is IDRHXBNBBQMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)9-8-11-6-7-12(15-4)10-13(11)16-5/h6-7,10H,1-5H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene?
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene has a molecular weight of 218.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 160733436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).