3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one

C12H20O4 — CID 11775944

IUPAC3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC(O)C1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
InChIKeyXPQMGCGACCIMHQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds6

About 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one

3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one (PubChem CID 11775944) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
PubChem CID11775944
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC(O)C1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
InChIKeyXPQMGCGACCIMHQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The IUPAC name of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one (CID 11775944) is 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one is CCC(O)CCCC(O)C1=C(C)C(=O)OC1.
What is the InChIKey of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The InChIKey is XPQMGCGACCIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3.
What are the key properties of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 11775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).