3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene

C16H22O — CID 10775834

IUPAC3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene
SMILESCOC(C)(C)C#Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H22O/c1-11-10-12(2)14(4)15(13(11)3)8-9-16(5,6)17-7/h10H,1-7H3
InChIKeyDFULHYHOYXFNGR-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.70
Rot. Bonds1

About 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene

3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene (PubChem CID 10775834) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene
PubChem CID10775834
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene
SMILESCOC(C)(C)C#Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H22O/c1-11-10-12(2)14(4)15(13(11)3)8-9-16(5,6)17-7/h10H,1-7H3
InChIKeyDFULHYHOYXFNGR-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-(3-methoxy-3-methylbut-1-ynyl)-5-methylbenzene
CID 156800477
3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
CID 169487656
2-(3-methoxy-3-methylbut-1-ynyl)naphthalene
CID 67737859
7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 129120015
1,2,4,5-tetramethyl-3-[2-(2,3,5,6-tetramethylphenyl)propan-2-yl]benzene
CID 20693384
2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131588
1,2,3-trimethyl-5-(1,1,1,2-tetrafluoropropan-2-yl)benzene
CID 165005449
3-(2,2-dimethylpropyl)-1,2,4,5-tetramethylbenzene
CID 590260
1-[3-(2,3,5,6-tetramethylphenyl)prop-2-ynyl]piperazine
CID 60799948
5-methoxy-1-[2-(5-methoxy-2,3-dimethylphenyl)propan-2-yl]-2,3-dimethylbenzene
CID 20693410
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene (CID 10775834) is 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene is COC(C)(C)C#Cc1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is DFULHYHOYXFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-11-10-12(2)14(4)15(13(11)3)8-9-16(5,6)17-7/h10H,1-7H3.
What are the key properties of 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene?
3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 230.35 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 10775834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).