3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one

C15H20O2 — CID 91067202

IUPAC3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one
SMILESCC(C)=CCCC(C)=CCc1cccoc1=O
InChIInChI=1S/C15H20O2/c1-12(2)6-4-7-13(3)9-10-14-8-5-11-17-15(14)16/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyQLMYGLHMKUYGIT-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.88
Rot. Bonds5

About 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one

3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one (PubChem CID 91067202) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one
PubChem CID91067202
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one
SMILESCC(C)=CCCC(C)=CCc1cccoc1=O
InChIInChI=1S/C15H20O2/c1-12(2)6-4-7-13(3)9-10-14-8-5-11-17-15(14)16/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyQLMYGLHMKUYGIT-UHFFFAOYSA-N
XLogP3.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Nocapyrone E
CID 53345949
Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
4-deoxy-11-methylphomapyrone C
CID 134148121
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate
CID 13940476
Nocapyrone I
CID 71604595
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
4-(2,3-Butadienyl)-2H-pyran-2-one
CID 101408975
Methyl 7-but-2-enylidene-1-oxocyclopenta[c]pyran-4-carboxylate
CID 72306
Elijopyrone D
CID 21774263

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one (CID 91067202) is 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one is CC(C)=CCCC(C)=CCc1cccoc1=O.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one?
The InChIKey is QLMYGLHMKUYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-12(2)6-4-7-13(3)9-10-14-8-5-11-17-15(14)16/h5-6,8-9,11H,4,7,10H2,1-3H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one?
3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienyl)pyran-2-one is sourced from PubChem (CID 91067202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).