1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene

C13H14O — CID 71420638

IUPAC1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene
SMILESC#Cc1ccc(OC)cc1C=C(C)C
InChIInChI=1S/C13H14O/c1-5-11-6-7-13(14-4)9-12(11)8-10(2)3/h1,6-9H,2-4H3
InChIKeyQRPBDWITQJDXAX-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.10
Rot. Bonds2

About 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene

1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene (PubChem CID 71420638) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene
PubChem CID71420638
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene
SMILESC#Cc1ccc(OC)cc1C=C(C)C
InChIInChI=1S/C13H14O/c1-5-11-6-7-13(14-4)9-12(11)8-10(2)3/h1,6-9H,2-4H3
InChIKeyQRPBDWITQJDXAX-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.10
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

2-ethynyl-5-methoxybenzonitrile
CID 166529929
(2-ethynyl-5-methoxyphenyl)methanamine
CID 130535133
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
2-(2-ethynyl-5-methoxyphenyl)pyridine
CID 87144328
4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol
CID 102409662
4-methoxy-2-[(E)-2-methoxyethenyl]benzonitrile
CID 101247472
2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene
CID 134594148
2-(cyclopropylmethoxy)-1-ethynyl-4-methoxybenzene
CID 155907424
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431
4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
CID 91563574
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene?
The IUPAC name of 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene (CID 71420638) is 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene.
What is the SMILES notation for 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene?
The canonical SMILES for 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene is C#Cc1ccc(OC)cc1C=C(C)C.
What is the InChIKey of 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene?
The InChIKey is QRPBDWITQJDXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-5-11-6-7-13(14-4)9-12(11)8-10(2)3/h1,6-9H,2-4H3.
What are the key properties of 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene?
1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene has a molecular weight of 186.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene is sourced from PubChem (CID 71420638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).