ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one

C19H30O — CID 142120923

IUPACethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
SMILESCC.CCCC#CC(=O)CC.CCc1cccc(C)c1
InChIInChI=1S/C9H12.C8H12O.C2H6/c1-3-9-6-4-5-8(2)7-9;1-3-5-6-7-8(9)4-2;1-2/h4-7H,3H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyMJJLNXBNPLIHET-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.35
Rot. Bonds3

About ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one

ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one (PubChem CID 142120923) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one.

Molecular Properties

Compound Nameethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
PubChem CID142120923
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Nameethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
SMILESCC.CCCC#CC(=O)CC.CCc1cccc(C)c1
InChIInChI=1S/C9H12.C8H12O.C2H6/c1-3-9-6-4-5-8(2)7-9;1-3-5-6-7-8(9)4-2;1-2/h4-7H,3H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyMJJLNXBNPLIHET-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
1-ethyl-3-methylbenzene;methanamine
CID 167447790
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
CID 142121532
ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride
CID 142208207
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one
CID 142121045
1-(3-methylphenyl)hept-5-yn-2-one
CID 104803120
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one?
The IUPAC name of ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one (CID 142120923) is ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one.
What is the SMILES notation for ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one?
The canonical SMILES for ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one is CC.CCCC#CC(=O)CC.CCc1cccc(C)c1.
What is the InChIKey of ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one?
The InChIKey is MJJLNXBNPLIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H12O.C2H6/c1-3-9-6-4-5-8(2)7-9;1-3-5-6-7-8(9)4-2;1-2/h4-7H,3H2,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one?
ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one has a molecular weight of 274.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one is sourced from PubChem (CID 142120923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).