4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione

C12H12O4 — CID 70581547

IUPAC4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione
SMILESCCc1cccc2c1C(=O)C(O)(CO)C2=O
InChIInChI=1S/C12H12O4/c1-2-7-4-3-5-8-9(7)11(15)12(16,6-13)10(8)14/h3-5,13,16H,2,6H2,1H3
InChIKeyGFLZADCJMMZTBT-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.35
Rot. Bonds2

About 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione

4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione (PubChem CID 70581547) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione
PubChem CID70581547
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione
SMILESCCc1cccc2c1C(=O)C(O)(CO)C2=O
InChIInChI=1S/C12H12O4/c1-2-7-4-3-5-8-9(7)11(15)12(16,6-13)10(8)14/h3-5,13,16H,2,6H2,1H3
InChIKeyGFLZADCJMMZTBT-UHFFFAOYSA-N
XLogP0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 175280836
2-ethyl-6-(3-ethyl-2-hydroxyphenyl)phenol
CID 14783606
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
3-ethyl-2-(2-ethyl-3-hydroxyphenyl)phenol
CID 101302719
2-(2,3-diethylphenyl)-3-ethylphenol
CID 101302469
7-ethyl-3-sulfanylidene-2-benzofuran-1-one
CID 87298563
2-ethyl-6-(4-ethylphenyl)phenol
CID 101302359
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
3-ethyl-N,N-dihydroxy-2-phenylaniline
CID 150995923
2-bromo-1-ethyl-3-phenylbenzene
CID 174683375
carbonic acid;1-ethyl-2-(2-phenylphenyl)benzene
CID 67179432
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione?
The IUPAC name of 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione (CID 70581547) is 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione.
What is the SMILES notation for 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione?
The canonical SMILES for 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione is CCc1cccc2c1C(=O)C(O)(CO)C2=O.
What is the InChIKey of 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione?
The InChIKey is GFLZADCJMMZTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-7-4-3-5-8-9(7)11(15)12(16,6-13)10(8)14/h3-5,13,16H,2,6H2,1H3.
What are the key properties of 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione?
4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione has a molecular weight of 220.22 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hydroxy-2-(hydroxymethyl)indene-1,3-dione is sourced from PubChem (CID 70581547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).