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

C12H18O2 — CID 67429211

IUPAC1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)C1C(C)=CC=C1C
InChIInChI=1S/C12H18O2/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h6-7,11-12H,5H2,1-4H3
InChIKeyNKLKEALQBMRJIQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds4

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

1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one (PubChem CID 67429211) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one
PubChem CID67429211
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)C1C(C)=CC=C1C
InChIInChI=1S/C12H18O2/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h6-7,11-12H,5H2,1-4H3
InChIKeyNKLKEALQBMRJIQ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one?
The IUPAC name of 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one (CID 67429211) is 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one.
What is the SMILES notation for 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one?
The canonical SMILES for 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one is CCC(=O)C(OC)C1C(C)=CC=C1C.
What is the InChIKey of 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one?
The InChIKey is NKLKEALQBMRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h6-7,11-12H,5H2,1-4H3.
What are the key properties of 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one?
1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-1-methoxybutan-2-one is sourced from PubChem (CID 67429211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).