[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate

C9H12O5 — CID 23538080

IUPAC[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
SMILESCC1=C(C)C(C(O)COC=O)OC1=O
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3
InChIKeyJACLTFPPEKSBIX-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.22
Rot. Bonds4

About [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate

[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate (PubChem CID 23538080) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate.

Molecular Properties

Compound Name[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
PubChem CID23538080
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
SMILESCC1=C(C)C(C(O)COC=O)OC1=O
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3
InChIKeyJACLTFPPEKSBIX-UHFFFAOYSA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-2-(oxomethoxy)ethyl]-3,4-dimethyl-2H-furan-5-one;yttrium(3+)
CID 23538079
2-(1-hydroxy-2-trimethylsilyloxyethyl)-4-methyl-3-trimethylsilyloxy-2H-furan-5-one
CID 59470607
N-[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-3,3-diphosphorosopropanamide
CID 59088140
(2R)-2-[(1R)-2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-32-[[(2S)-2-[(2S)-3,4-dimethyl-5-methylidene-2H-furan-2-yl]-2-hydroxyethoxy]-methylphosphoryl]oxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-methylphosphoryl]oxy-1-hydroxyethyl]-3,4-dimethyl-2H-furan-5-one
CID 59814007
(2S)-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
CID 11737209
(5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]oxolane-2,3,4-trione
CID 90305836
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] formate
CID 118281516
5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione
CID 123765644
2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate
CID 158666986
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
CID 54751645
[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate
CID 101414181
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The IUPAC name of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate (CID 23538080) is [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate.
What is the SMILES notation for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The canonical SMILES for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate is CC1=C(C)C(C(O)COC=O)OC1=O.
What is the InChIKey of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The InChIKey is JACLTFPPEKSBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3.
What are the key properties of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate has a molecular weight of 200.19 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate is sourced from PubChem (CID 23538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).