1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one

C12H18O4 — CID 156581593

IUPAC1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(O)C(C)O)o1
InChIInChI=1S/C12H18O4/c1-3-4-5-9(14)10-6-7-11(16-10)12(15)8(2)13/h6-8,12-13,15H,3-5H2,1-2H3
InChIKeyOPYJFZAEBBEQJG-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.07
Rot. Bonds6

About 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one

1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one (PubChem CID 156581593) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one
PubChem CID156581593
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(O)C(C)O)o1
InChIInChI=1S/C12H18O4/c1-3-4-5-9(14)10-6-7-11(16-10)12(15)8(2)13/h6-8,12-13,15H,3-5H2,1-2H3
InChIKeyOPYJFZAEBBEQJG-UHFFFAOYSA-N
XLogP2.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-pentanoylfuran-2-carboxylic acid
CID 97034823
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
1-(5-ethylfuran-2-yl)heptan-1-one
CID 114752170
1-(5-bromofuran-2-yl)tridecan-1-one
CID 12603011
1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
1-(5-chlorofuran-2-yl)nonan-1-one
CID 106690921
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
5-hexadecanoylfuran-2-sulfonic acid
CID 155143261
1,5-bis(5-methylfuran-2-yl)pentane-1,5-dione;ethane
CID 144689486
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
1-(5-ethylfuran-2-yl)butan-1-one
CID 62344781

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one?
The IUPAC name of 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one (CID 156581593) is 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one.
What is the SMILES notation for 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one?
The canonical SMILES for 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one is CCCCC(=O)c1ccc(C(O)C(C)O)o1.
What is the InChIKey of 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one?
The InChIKey is OPYJFZAEBBEQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-9(14)10-6-7-11(16-10)12(15)8(2)13/h6-8,12-13,15H,3-5H2,1-2H3.
What are the key properties of 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one?
1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one has a molecular weight of 226.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one is sourced from PubChem (CID 156581593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).