2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene

C14H15IO2 — CID 50916450

IUPAC2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene
SMILESC=C(C)C#Cc1c(OC)cc(OC)c(I)c1C
InChIInChI=1S/C14H15IO2/c1-9(2)6-7-11-10(3)14(15)13(17-5)8-12(11)16-4/h8H,1H2,2-5H3
InChIKeyZMJCEFSQPVODHK-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.54
Rot. Bonds2

About 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene

2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene (PubChem CID 50916450) has the molecular formula C14H15IO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene.

Molecular Properties

Compound Name2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene
PubChem CID50916450
Molecular FormulaC14H15IO2
Molecular Weight342.18 g/mol
Exact Mass342.01
IUPAC Name2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene
SMILESC=C(C)C#Cc1c(OC)cc(OC)c(I)c1C
InChIInChI=1S/C14H15IO2/c1-9(2)6-7-11-10(3)14(15)13(17-5)8-12(11)16-4/h8H,1H2,2-5H3
InChIKeyZMJCEFSQPVODHK-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
2,6-diiodo-3,5-dimethoxyphenol
CID 10501483
2,5-diiodo-1-methoxy-3-prop-1-en-2-ylbenzene
CID 166018938
5-methoxy-4,6-dimethyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
CID 58521537
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
(2,4-dihydroxy-3-iodo-5-methoxyphenyl) 2-methylprop-2-enoate
CID 163887964
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990
5-ethynyl-2-iodo-1,3-dimethoxybenzene
CID 134860651
1,2,3,4-tetraiodo-5-methoxybenzene
CID 163208160
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
1-chloro-3-iodo-4-methoxy-2-methylbenzene
CID 91025767
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene?
The IUPAC name of 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene (CID 50916450) is 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene.
What is the SMILES notation for 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene?
The canonical SMILES for 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene is C=C(C)C#Cc1c(OC)cc(OC)c(I)c1C.
What is the InChIKey of 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene?
The InChIKey is ZMJCEFSQPVODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO2/c1-9(2)6-7-11-10(3)14(15)13(17-5)8-12(11)16-4/h8H,1H2,2-5H3.
What are the key properties of 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene?
2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene has a molecular weight of 342.18 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,5-dimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene is sourced from PubChem (CID 50916450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).