3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one

C12H20O2 — CID 14890155

IUPAC3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one
SMILESCCOC1=C(C(C)C)C(=O)C(C)(C)C1
InChIInChI=1S/C12H20O2/c1-6-14-9-7-12(4,5)11(13)10(9)8(2)3/h8H,6-7H2,1-5H3
InChIKeyDIOGFNAIOVRELQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one

3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one (PubChem CID 14890155) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one
PubChem CID14890155
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one
SMILESCCOC1=C(C(C)C)C(=O)C(C)(C)C1
InChIInChI=1S/C12H20O2/c1-6-14-9-7-12(4,5)11(13)10(9)8(2)3/h8H,6-7H2,1-5H3
InChIKeyDIOGFNAIOVRELQ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
3-Ethoxy-2,6-dimethylcyclohex-2-en-1-one
CID 13600083
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
2,4,5-Trimethyl-3-(2-methylpropoxy)cyclopent-2-en-1-one
CID 162724305
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
6,6-Dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 15618901
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
4,7,7-Trimethyl-2,3,4,6,7,8-hexahydro-5h-chromen-5-one
CID 129712624
cis-3-Methoxy-2,4-dipropylcyclopent-2-en-1-one
CID 155294651
3-Methoxy-5-methyl-2-propan-2-ylcyclopent-2-en-1-one
CID 164675992
2-(2-Ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 5324059
2-Cyclopenten-1-one, 2-methyl-3-(2-methylpropoxy)-
CID 11768957

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one (CID 14890155) is 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one is CCOC1=C(C(C)C)C(=O)C(C)(C)C1.
What is the InChIKey of 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is DIOGFNAIOVRELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-14-9-7-12(4,5)11(13)10(9)8(2)3/h8H,6-7H2,1-5H3.
What are the key properties of 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one?
3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5,5-dimethyl-2-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 14890155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).