1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one

C12H18O2 — CID 150739793

IUPAC1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1(OC)C(C)=CC=C1C
InChIInChI=1S/C12H18O2/c1-5-6-11(13)12(14-4)9(2)7-8-10(12)3/h7-8H,5-6H2,1-4H3
InChIKeyJTPGVTDODQDHFJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds4

About 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one

1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one (PubChem CID 150739793) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one
PubChem CID150739793
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1(OC)C(C)=CC=C1C
InChIInChI=1S/C12H18O2/c1-5-6-11(13)12(14-4)9(2)7-8-10(12)3/h7-8H,5-6H2,1-4H3
InChIKeyJTPGVTDODQDHFJ-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one?
The IUPAC name of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one (CID 150739793) is 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one?
The canonical SMILES for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one is CCCC(=O)C1(OC)C(C)=CC=C1C.
What is the InChIKey of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one?
The InChIKey is JTPGVTDODQDHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-11(13)12(14-4)9(2)7-8-10(12)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one?
1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one is sourced from PubChem (CID 150739793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).