ethane;1-methyl-4-prop-1-ynylbenzene

C12H16 — CID 91181270

IUPACethane;1-methyl-4-prop-1-ynylbenzene
SMILESCC.CC#Cc1ccc(C)cc1
InChIInChI=1S/C10H10.C2H6/c1-3-4-10-7-5-9(2)6-8-10;1-2/h5-8H,1-2H3;1-2H3
InChIKeyWXQAWZWBEICVOA-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.39
Rot. Bonds

About ethane;1-methyl-4-prop-1-ynylbenzene

ethane;1-methyl-4-prop-1-ynylbenzene (PubChem CID 91181270) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is ethane;1-methyl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-4-prop-1-ynylbenzene
PubChem CID91181270
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Nameethane;1-methyl-4-prop-1-ynylbenzene
SMILESCC.CC#Cc1ccc(C)cc1
InChIInChI=1S/C10H10.C2H6/c1-3-4-10-7-5-9(2)6-8-10;1-2/h5-8H,1-2H3;1-2H3
InChIKeyWXQAWZWBEICVOA-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-4-prop-1-ynylbenzene 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

methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
2-(4-methylphenyl)ethyneselenolate
CID 12921639
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796
carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
CID 160763200
prop-1-ynylbenzene
CID 142310164

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-prop-1-ynylbenzene?
The IUPAC name of ethane;1-methyl-4-prop-1-ynylbenzene (CID 91181270) is ethane;1-methyl-4-prop-1-ynylbenzene.
What is the SMILES notation for ethane;1-methyl-4-prop-1-ynylbenzene?
The canonical SMILES for ethane;1-methyl-4-prop-1-ynylbenzene is CC.CC#Cc1ccc(C)cc1.
What is the InChIKey of ethane;1-methyl-4-prop-1-ynylbenzene?
The InChIKey is WXQAWZWBEICVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C2H6/c1-3-4-10-7-5-9(2)6-8-10;1-2/h5-8H,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-prop-1-ynylbenzene?
ethane;1-methyl-4-prop-1-ynylbenzene has a molecular weight of 160.26 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-prop-1-ynylbenzene is sourced from PubChem (CID 91181270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).