2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione

C14H14O3 — CID 10082567

IUPAC2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione
SMILESCC(C)=CCC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-9(2)7-8-14(17)12(15)10-5-3-4-6-11(10)13(14)16/h3-7,17H,8H2,1-2H3
InChIKeyFDIGUUCEGIFTHD-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.15
Rot. Bonds2

About 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione

2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione (PubChem CID 10082567) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione
PubChem CID10082567
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione
SMILESCC(C)=CCC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-9(2)7-8-14(17)12(15)10-5-3-4-6-11(10)13(14)16/h3-7,17H,8H2,1-2H3
InChIKeyFDIGUUCEGIFTHD-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione?
The IUPAC name of 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione (CID 10082567) is 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione?
The canonical SMILES for 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione is CC(C)=CCC1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione?
The InChIKey is FDIGUUCEGIFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(2)7-8-14(17)12(15)10-5-3-4-6-11(10)13(14)16/h3-7,17H,8H2,1-2H3.
What are the key properties of 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione?
2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione has a molecular weight of 230.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-methylbut-2-enyl)indene-1,3-dione is sourced from PubChem (CID 10082567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).