2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid

C20H26O5 — CID 73413527

IUPAC2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(C)CC2=C(C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C20H26O5/c1-19(2,3)17(21)16(18(22)23)12-10-20(4,5)13-9-15(25-7)14(24-6)8-11(12)13/h8-9H,10H2,1-7H3,(H,22,23)
InChIKeyWOXNKTOZINKRRB-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.84
Rot. Bonds4

About 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid

2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid (PubChem CID 73413527) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid
PubChem CID73413527
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(C)CC2=C(C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C20H26O5/c1-19(2,3)17(21)16(18(22)23)12-10-20(4,5)13-9-15(25-7)14(24-6)8-11(12)13/h8-9H,10H2,1-7H3,(H,22,23)
InChIKeyWOXNKTOZINKRRB-UHFFFAOYSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 71213854
methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate
CID 59917968
(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide
CID 59899639
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117484005
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 22344164
3,5,6-trimethoxy-2H-1-benzothiophene-3-carboxylic acid
CID 57356588
5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one
CID 129213364

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid?
The IUPAC name of 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid (CID 73413527) is 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid.
What is the SMILES notation for 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid?
The canonical SMILES for 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid is COc1cc2c(cc1OC)C(C)(C)CC2=C(C(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid?
The InChIKey is WOXNKTOZINKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(2,3)17(21)16(18(22)23)12-10-20(4,5)13-9-15(25-7)14(24-6)8-11(12)13/h8-9H,10H2,1-7H3,(H,22,23).
What are the key properties of 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid?
2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid has a molecular weight of 346.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid is sourced from PubChem (CID 73413527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).