5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid

C13H12O3 — CID 91476204

IUPAC5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC1Cc2c(C=O)cccc2C=C1C(=O)O
InChIInChI=1S/C13H12O3/c1-8-5-12-9(6-11(8)13(15)16)3-2-4-10(12)7-14/h2-4,6-8H,5H2,1H3,(H,15,16)
InChIKeyAQEYJQUSTZUBNM-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.16
Rot. Bonds2

About 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid

5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 91476204) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid
PubChem CID91476204
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC1Cc2c(C=O)cccc2C=C1C(=O)O
InChIInChI=1S/C13H12O3/c1-8-5-12-9(6-11(8)13(15)16)3-2-4-10(12)7-14/h2-4,6-8H,5H2,1H3,(H,15,16)
InChIKeyAQEYJQUSTZUBNM-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid (CID 91476204) is 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid is CC1Cc2c(C=O)cccc2C=C1C(=O)O.
What is the InChIKey of 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is AQEYJQUSTZUBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-8-5-12-9(6-11(8)13(15)16)3-2-4-10(12)7-14/h2-4,6-8H,5H2,1H3,(H,15,16).
What are the key properties of 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid?
5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 91476204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).