(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate

C11H14O3 — CID 121222272

IUPAC(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CCCC(=O)C1=C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)11-9(13)5-4-6-10(11)14-8(3)12/h6H,4-5H2,1-3H3
InChIKeyXUIDCWJCYYYSDK-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.13
Rot. Bonds1

About (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate

(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate (PubChem CID 121222272) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate
PubChem CID121222272
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CCCC(=O)C1=C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)11-9(13)5-4-6-10(11)14-8(3)12/h6H,4-5H2,1-3H3
InChIKeyXUIDCWJCYYYSDK-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
Viridepyronone
CID 11458032
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
Daldiniapyrone
CID 10912069
5-butyl-4-methoxy-6-methyl-2H-pyran-2-one
CID 102367319
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Delitpyrone D
CID 139588657
2H-Pyran-2-one, 6-butyl-4-methyl-
CID 12271151
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
Pyrenocine E
CID 10376983

Frequently Asked Questions

What is the IUPAC name of (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate?
The IUPAC name of (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate (CID 121222272) is (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate.
What is the SMILES notation for (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate?
The canonical SMILES for (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate is CC(=O)OC1=CCCC(=O)C1=C(C)C.
What is the InChIKey of (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate?
The InChIKey is XUIDCWJCYYYSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)11-9(13)5-4-6-10(11)14-8(3)12/h6H,4-5H2,1-3H3.
What are the key properties of (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate?
(5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate is sourced from PubChem (CID 121222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).