1-ethynyl-2-(methoxymethoxy)-4-methylbenzene

C11H12O2 — CID 174552050

IUPAC1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
SMILESC#Cc1ccc(C)cc1OCOC
InChIInChI=1S/C11H12O2/c1-4-10-6-5-9(2)7-11(10)13-8-12-3/h1,5-7H,8H2,2-3H3
InChIKeyVAOCZSQXQBJHPR-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.96
Rot. Bonds3

About 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene

1-ethynyl-2-(methoxymethoxy)-4-methylbenzene (PubChem CID 174552050) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
PubChem CID174552050
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
SMILESC#Cc1ccc(C)cc1OCOC
InChIInChI=1S/C11H12O2/c1-4-10-6-5-9(2)7-11(10)13-8-12-3/h1,5-7H,8H2,2-3H3
InChIKeyVAOCZSQXQBJHPR-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
CID 155928767
1-ethynyl-2,3-bis(methoxymethoxy)benzene
CID 24745561
4-methyl-2-prop-2-ynoxybenzonitrile
CID 62302638
1-[2-(methoxymethoxy)-5-methylphenyl]propan-2-amine
CID 65364966
2-(chloromethyl)-1-(methoxymethoxy)-4-methylbenzene
CID 65364631
2-(methoxymethoxy)-1-[2-(methoxymethoxy)-6-methylnaphthalen-1-yl]-6-methylnaphthalene
CID 142064515
1-[2-(methoxymethoxy)-5-methylphenyl]ethanamine
CID 65365858
3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylphenyl]prop-2-yn-1-ol
CID 170966287
tert-butyl (2-ethynyl-5-methylphenyl) carbonate
CID 59072439
2-chloro-1-ethynyl-4-methylbenzene
CID 50998798
2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol
CID 158132075
2-chloro-1-ethynyl-4-methylbenzene;ethane
CID 145376754

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene?
The IUPAC name of 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene (CID 174552050) is 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene.
What is the SMILES notation for 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene?
The canonical SMILES for 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene is C#Cc1ccc(C)cc1OCOC.
What is the InChIKey of 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene?
The InChIKey is VAOCZSQXQBJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-4-10-6-5-9(2)7-11(10)13-8-12-3/h1,5-7H,8H2,2-3H3.
What are the key properties of 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene?
1-ethynyl-2-(methoxymethoxy)-4-methylbenzene has a molecular weight of 176.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(methoxymethoxy)-4-methylbenzene is sourced from PubChem (CID 174552050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).