4-methyl-3-(4-oxoheptyl)-2H-furan-5-one

C12H18O3 — CID 170989029

IUPAC4-methyl-3-(4-oxoheptyl)-2H-furan-5-one
SMILESCCCC(=O)CCCC1=C(C)C(=O)OC1
InChIInChI=1S/C12H18O3/c1-3-5-11(13)7-4-6-10-8-15-12(14)9(10)2/h3-8H2,1-2H3
InChIKeyLPBHPKHEXZSDKK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds6

About 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one

4-methyl-3-(4-oxoheptyl)-2H-furan-5-one (PubChem CID 170989029) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-3-(4-oxoheptyl)-2H-furan-5-one
PubChem CID170989029
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-methyl-3-(4-oxoheptyl)-2H-furan-5-one
SMILESCCCC(=O)CCCC1=C(C)C(=O)OC1
InChIInChI=1S/C12H18O3/c1-3-5-11(13)7-4-6-10-8-15-12(14)9(10)2/h3-8H2,1-2H3
InChIKeyLPBHPKHEXZSDKK-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one?
The IUPAC name of 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one (CID 170989029) is 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one.
What is the SMILES notation for 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one?
The canonical SMILES for 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one is CCCC(=O)CCCC1=C(C)C(=O)OC1.
What is the InChIKey of 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one?
The InChIKey is LPBHPKHEXZSDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-11(13)7-4-6-10-8-15-12(14)9(10)2/h3-8H2,1-2H3.
What are the key properties of 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one?
4-methyl-3-(4-oxoheptyl)-2H-furan-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-oxoheptyl)-2H-furan-5-one is sourced from PubChem (CID 170989029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).