2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid

C20H18O3 — CID 20835152

IUPAC2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid
SMILESCc1ccc(/C=C2/Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C20H18O3/c1-11-4-5-14(18(6-11)20(22)23)9-16-10-15-7-12(2)13(3)8-17(15)19(16)21/h4-9H,10H2,1-3H3,(H,22,23)/b16-9-
InChIKeyHYTMHDZNFJTGTC-SXGWCWSVSA-N
MW306.36 g/mol
LogP4.13
Rot. Bonds2

About 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid

2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid (PubChem CID 20835152) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid
PubChem CID20835152
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid
SMILESCc1ccc(/C=C2/Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C20H18O3/c1-11-4-5-14(18(6-11)20(22)23)9-16-10-15-7-12(2)13(3)8-17(15)19(16)21/h4-9H,10H2,1-3H3,(H,22,23)/b16-9-
InChIKeyHYTMHDZNFJTGTC-SXGWCWSVSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid (CID 20835152) is 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid is Cc1ccc(/C=C2/Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1.
What is the InChIKey of 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid?
The InChIKey is HYTMHDZNFJTGTC-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H18O3/c1-11-4-5-14(18(6-11)20(22)23)9-16-10-15-7-12(2)13(3)8-17(15)19(16)21/h4-9H,10H2,1-3H3,(H,22,23)/b16-9-.
What are the key properties of 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid?
2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid has a molecular weight of 306.36 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid is sourced from PubChem (CID 20835152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).