2-(4-hydroxyheptan-4-yl)-2H-furan-5-one

C11H18O3 — CID 102468529

IUPAC2-(4-hydroxyheptan-4-yl)-2H-furan-5-one
SMILESCCCC(O)(CCC)C1C=CC(=O)O1
InChIInChI=1S/C11H18O3/c1-3-7-11(13,8-4-2)9-5-6-10(12)14-9/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyBYNUXPXTHMCQAG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds5

About 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one

2-(4-hydroxyheptan-4-yl)-2H-furan-5-one (PubChem CID 102468529) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(4-hydroxyheptan-4-yl)-2H-furan-5-one
PubChem CID102468529
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(4-hydroxyheptan-4-yl)-2H-furan-5-one
SMILESCCCC(O)(CCC)C1C=CC(=O)O1
InChIInChI=1S/C11H18O3/c1-3-7-11(13,8-4-2)9-5-6-10(12)14-9/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyBYNUXPXTHMCQAG-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
(2R)-2-[(1R)-1-dimethoxyphosphoryl-1-hydroxypropyl]-2H-furan-5-one
CID 56590638
(2R)-2-[(1R)-1-diethoxyphosphoryl-1-hydroxyethyl]-2H-furan-5-one
CID 56590637
methyl (2S)-2-hydroxy-2-[(2S)-5-oxo-2H-furan-2-yl]propanoate
CID 100958241
2-[(R)-diethoxyphosphoryl-hydroxy-(2-methylphenyl)methyl]-2H-furan-5-one
CID 102364757
(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
CID 10799274
(2S)-2-hydroxy-2H-furan-5-one
CID 11073352
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
CID 11337567
2-ethylsulfinyl-2H-furan-5-one
CID 10419467

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one?
The IUPAC name of 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one (CID 102468529) is 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one.
What is the SMILES notation for 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one?
The canonical SMILES for 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one is CCCC(O)(CCC)C1C=CC(=O)O1.
What is the InChIKey of 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one?
The InChIKey is BYNUXPXTHMCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-7-11(13,8-4-2)9-5-6-10(12)14-9/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one?
2-(4-hydroxyheptan-4-yl)-2H-furan-5-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyheptan-4-yl)-2H-furan-5-one is sourced from PubChem (CID 102468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).