6-hexyl-3,4-dimethyl-2H-pyran-5-one

C13H22O2 — CID 69345871

IUPAC6-hexyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3
InChIKeyMYRUKMQVHQRVGN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds5

About 6-hexyl-3,4-dimethyl-2H-pyran-5-one

6-hexyl-3,4-dimethyl-2H-pyran-5-one (PubChem CID 69345871) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-hexyl-3,4-dimethyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-hexyl-3,4-dimethyl-2H-pyran-5-one
PubChem CID69345871
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name6-hexyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3
InChIKeyMYRUKMQVHQRVGN-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Dipropan-2-yl cyclohexene-1,2-dicarboxylate
CID 347763
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
3-methyl-2-[(2R)-3-methylbut-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15536115
2-Ethoxy-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 45091292
2-Ethoxy-1-(2-methylcyclohexen-1-yl)prop-2-en-1-one
CID 134895281
7-Methoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 135083330
7-Ethoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 135083331
7-Butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
CID 10535881
[2-(2-Methylcyclohexen-1-yl)-2-oxoethyl] acetate
CID 12431606
4-Methoxy-2,3-dipropylcyclopent-2-en-1-one
CID 21676999

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
The IUPAC name of 6-hexyl-3,4-dimethyl-2H-pyran-5-one (CID 69345871) is 6-hexyl-3,4-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
The canonical SMILES for 6-hexyl-3,4-dimethyl-2H-pyran-5-one is CCCCCCC1OCC(C)=C(C)C1=O.
What is the InChIKey of 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
The InChIKey is MYRUKMQVHQRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3.
What are the key properties of 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
6-hexyl-3,4-dimethyl-2H-pyran-5-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3,4-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 69345871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).