2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one

C25H36O — CID 90985528

IUPAC2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one
SMILESCC.CC#CCc1c(C)ccc(C)c1C.CCC1=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C13H16.C10H14O.C2H6/c1-5-6-7-13-11(3)9-8-10(2)12(13)4;1-5-9-6(2)7(3)10(11)8(9)4;1-2/h8-9H,7H2,1-4H3;5H2,1-4H3;1-2H3
InChIKeyVNJWWTZHCIQTTM-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.84
Rot. Bonds2

About 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one

2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one (PubChem CID 90985528) has the molecular formula C25H36O and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one
PubChem CID90985528
Molecular FormulaC25H36O
Molecular Weight352.56 g/mol
Exact Mass352.28
IUPAC Name2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one
SMILESCC.CC#CCc1c(C)ccc(C)c1C.CCC1=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C13H16.C10H14O.C2H6/c1-5-6-7-13-11(3)9-8-10(2)12(13)4;1-5-9-6(2)7(3)10(11)8(9)4;1-2/h8-9H,7H2,1-4H3;5H2,1-4H3;1-2H3
InChIKeyVNJWWTZHCIQTTM-UHFFFAOYSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one (CID 90985528) is 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one is CC.CC#CCc1c(C)ccc(C)c1C.CCC1=C(C)C(=O)C(C)=C1C.
What is the InChIKey of 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one?
The InChIKey is VNJWWTZHCIQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C10H14O.C2H6/c1-5-6-7-13-11(3)9-8-10(2)12(13)4;1-5-9-6(2)7(3)10(11)8(9)4;1-2/h8-9H,7H2,1-4H3;5H2,1-4H3;1-2H3.
What are the key properties of 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one?
2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one has a molecular weight of 352.56 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-1,3,4-trimethylbenzene;ethane;3-ethyl-2,4,5-trimethylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 90985528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).