2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one

C14H20O2 — CID 134963574

IUPAC2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one
SMILESCCC1=CC(=O)OC(C)(C2=CCCCC2)C1
InChIInChI=1S/C14H20O2/c1-3-11-9-13(15)16-14(2,10-11)12-7-5-4-6-8-12/h7,9H,3-6,8,10H2,1-2H3
InChIKeyQNZWMOGPZKJAEL-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.53
Rot. Bonds2

About 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one

2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one (PubChem CID 134963574) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one
PubChem CID134963574
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one
SMILESCCC1=CC(=O)OC(C)(C2=CCCCC2)C1
InChIInChI=1S/C14H20O2/c1-3-11-9-13(15)16-14(2,10-11)12-7-5-4-6-8-12/h7,9H,3-6,8,10H2,1-2H3
InChIKeyQNZWMOGPZKJAEL-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one?
The IUPAC name of 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one (CID 134963574) is 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one is CCC1=CC(=O)OC(C)(C2=CCCCC2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one?
The InChIKey is QNZWMOGPZKJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-11-9-13(15)16-14(2,10-11)12-7-5-4-6-8-12/h7,9H,3-6,8,10H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one?
2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one has a molecular weight of 220.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-ethyl-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 134963574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).