2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one

C12H18O2 — CID 73312367

IUPAC2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one
SMILESC=CCCC1(C)CC(CC)=CC(=O)O1
InChIInChI=1S/C12H18O2/c1-4-6-7-12(3)9-10(5-2)8-11(13)14-12/h4,8H,1,5-7,9H2,2-3H3
InChIKeyKNWHGMMBRONQKI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds4

About 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one

2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one (PubChem CID 73312367) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one
PubChem CID73312367
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one
SMILESC=CCCC1(C)CC(CC)=CC(=O)O1
InChIInChI=1S/C12H18O2/c1-4-6-7-12(3)9-10(5-2)8-11(13)14-12/h4,8H,1,5-7,9H2,2-3H3
InChIKeyKNWHGMMBRONQKI-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one?
The IUPAC name of 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one (CID 73312367) is 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one is C=CCCC1(C)CC(CC)=CC(=O)O1.
What is the InChIKey of 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one?
The InChIKey is KNWHGMMBRONQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-7-12(3)9-10(5-2)8-11(13)14-12/h4,8H,1,5-7,9H2,2-3H3.
What are the key properties of 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one?
2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4-ethyl-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 73312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).