1-ethynyl-4-methylbenzene;formaldehyde;methane

C11H14O — CID 143289915

IUPAC1-ethynyl-4-methylbenzene;formaldehyde;methane
SMILESC.C#Cc1ccc(C)cc1.C=O
InChIInChI=1S/C9H8.CH2O.CH4/c1-3-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1H2;1H4
InChIKeyQYKGDJSRQNRAEX-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.43
Rot. Bonds

About 1-ethynyl-4-methylbenzene;formaldehyde;methane

1-ethynyl-4-methylbenzene;formaldehyde;methane (PubChem CID 143289915) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-ethynyl-4-methylbenzene;formaldehyde;methane.

Molecular Properties

Compound Name1-ethynyl-4-methylbenzene;formaldehyde;methane
PubChem CID143289915
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1-ethynyl-4-methylbenzene;formaldehyde;methane
SMILESC.C#Cc1ccc(C)cc1.C=O
InChIInChI=1S/C9H8.CH2O.CH4/c1-3-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1H2;1H4
InChIKeyQYKGDJSRQNRAEX-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.43
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-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
CID 159671138
2-(4-ethynylphenyl)-5-methylpyridine
CID 139035898
ethynylbenzene;4-methylbenzoic acid
CID 174779581
dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;1-ethynyl-4-methylbenzene
CID 159596917
methane;pentakis(1,4-xylene)
CID 160760083
azane;fluoromethane;formaldehyde;1-methyl-4-(4-methylphenyl)benzene
CID 144851879
bis(1-ethynyl-4-methylbenzene);platinum(2+)
CID 13126549
N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane
CID 172616626
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1-chloro-2,4-dimethylbenzene;1-ethynyl-4-methylbenzene;2-fluoro-1,4-dimethylbenzene;tris(1,4-xylene)
CID 159455605
1-(4-ethynylphenyl)-2,5-dimethylpyrrole
CID 178022699

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methylbenzene;formaldehyde;methane?
The IUPAC name of 1-ethynyl-4-methylbenzene;formaldehyde;methane (CID 143289915) is 1-ethynyl-4-methylbenzene;formaldehyde;methane.
What is the SMILES notation for 1-ethynyl-4-methylbenzene;formaldehyde;methane?
The canonical SMILES for 1-ethynyl-4-methylbenzene;formaldehyde;methane is C.C#Cc1ccc(C)cc1.C=O.
What is the InChIKey of 1-ethynyl-4-methylbenzene;formaldehyde;methane?
The InChIKey is QYKGDJSRQNRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.CH2O.CH4/c1-3-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1H2;1H4.
What are the key properties of 1-ethynyl-4-methylbenzene;formaldehyde;methane?
1-ethynyl-4-methylbenzene;formaldehyde;methane has a molecular weight of 162.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methylbenzene;formaldehyde;methane is sourced from PubChem (CID 143289915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).