ethane;1-ethynoxy-4-methylbenzene;methane

C12H18O — CID 142112403

IUPACethane;1-ethynoxy-4-methylbenzene;methane
SMILESC.C#COc1ccc(C)cc1.CC
InChIInChI=1S/C9H8O.C2H6.CH4/c1-3-10-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1-2H3;1H4
InChIKeyGEXQKJUFGZDDOQ-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.63
Rot. Bonds1

About ethane;1-ethynoxy-4-methylbenzene;methane

ethane;1-ethynoxy-4-methylbenzene;methane (PubChem CID 142112403) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is ethane;1-ethynoxy-4-methylbenzene;methane.

Molecular Properties

Compound Nameethane;1-ethynoxy-4-methylbenzene;methane
PubChem CID142112403
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Nameethane;1-ethynoxy-4-methylbenzene;methane
SMILESC.C#COc1ccc(C)cc1.CC
InChIInChI=1S/C9H8O.C2H6.CH4/c1-3-10-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1-2H3;1H4
InChIKeyGEXQKJUFGZDDOQ-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-ethynoxy-4-methylbenzene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methyl-4-prop-1-ynoxybenzene
CID 160834148
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
methane;pentakis(1,4-xylene)
CID 160760083
3-bromoprop-1-yne;1,4-xylene
CID 175263887
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
CID 59049036
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
phosphane;tris(4-methylphenyl) phosphite
CID 174494653
ethane;methanol;1,4-xylene
CID 171074418
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethynoxy-4-methylbenzene;methane?
The IUPAC name of ethane;1-ethynoxy-4-methylbenzene;methane (CID 142112403) is ethane;1-ethynoxy-4-methylbenzene;methane.
What is the SMILES notation for ethane;1-ethynoxy-4-methylbenzene;methane?
The canonical SMILES for ethane;1-ethynoxy-4-methylbenzene;methane is C.C#COc1ccc(C)cc1.CC.
What is the InChIKey of ethane;1-ethynoxy-4-methylbenzene;methane?
The InChIKey is GEXQKJUFGZDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C2H6.CH4/c1-3-10-9-6-4-8(2)5-7-9;1-2;/h1,4-7H,2H3;1-2H3;1H4.
What are the key properties of ethane;1-ethynoxy-4-methylbenzene;methane?
ethane;1-ethynoxy-4-methylbenzene;methane has a molecular weight of 178.28 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethynoxy-4-methylbenzene;methane is sourced from PubChem (CID 142112403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).