2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene

C13H14O2 — CID 50916275

IUPAC2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
SMILESC=C(C)C#Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H14O2/c1-10(2)5-6-11-7-8-12(14-3)9-13(11)15-4/h7-9H,1H2,2-4H3
InChIKeyBEBOCRKJTDOVEP-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.63
Rot. Bonds2

About 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene

2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene (PubChem CID 50916275) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene.

Molecular Properties

Compound Name2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
PubChem CID50916275
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
SMILESC=C(C)C#Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H14O2/c1-10(2)5-6-11-7-8-12(14-3)9-13(11)15-4/h7-9H,1H2,2-4H3
InChIKeyBEBOCRKJTDOVEP-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.63
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

1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
CID 10448798
4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
2-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 82075391
1-(2,4-dimethoxyphenyl)-2-methylprop-2-en-1-amine
CID 105005449
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene
CID 50916450

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene?
The IUPAC name of 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene (CID 50916275) is 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene.
What is the SMILES notation for 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene?
The canonical SMILES for 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene is C=C(C)C#Cc1ccc(OC)cc1OC.
What is the InChIKey of 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene?
The InChIKey is BEBOCRKJTDOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-10(2)5-6-11-7-8-12(14-3)9-13(11)15-4/h7-9H,1H2,2-4H3.
What are the key properties of 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene?
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene has a molecular weight of 202.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene is sourced from PubChem (CID 50916275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).