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

C9H14O4 — CID 134856184

IUPAC2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)CCCO)OC1=O
InChIInChI=1S/C9H14O4/c1-6-5-8(13-9(6)12)7(11)3-2-4-10/h5,7-8,10-11H,2-4H2,1H3
InChIKeyXSBOMKOVGBPJNV-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds4

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

2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one (PubChem CID 134856184) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one
PubChem CID134856184
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)CCCO)OC1=O
InChIInChI=1S/C9H14O4/c1-6-5-8(13-9(6)12)7(11)3-2-4-10/h5,7-8,10-11H,2-4H2,1H3
InChIKeyXSBOMKOVGBPJNV-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-Dihydrophomopsolide B
CID 11460721
Botryolide E
CID 53324482
Aruncin A
CID 54586593
3-[(1S,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
CID 163007523
ethyl (2E)-7-hydroxy-6-methoxy-2,8-dimethylnona-2,8-dienoate
CID 16759083
methyl (E)-3-[(2R,3R)-3-hydroxyoxan-2-yl]prop-2-enoate
CID 44420203
Dihydrophomopsolide B
CID 10108705
Syributin 1
CID 11778006
Aspilactonol G
CID 38351290
(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one
CID 101412323
Phomopsolidone B
CID 101876423
Xylogiblactone B
CID 101882366

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The IUPAC name of 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one (CID 134856184) is 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one is CC1=CC(C(O)CCCO)OC1=O.
What is the InChIKey of 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one?
The InChIKey is XSBOMKOVGBPJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-5-8(13-9(6)12)7(11)3-2-4-10/h5,7-8,10-11H,2-4H2,1H3.
What are the key properties of 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one?
2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one has a molecular weight of 186.21 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxybutyl)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 134856184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).