7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid

C15H20O3 — CID 171407881

IUPAC7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid
SMILESCC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyQSCMKLVJYLBKSN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.01
Rot. Bonds1

About 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid

7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 171407881) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid
PubChem CID171407881
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid
SMILESCC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyQSCMKLVJYLBKSN-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid (CID 171407881) is 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid is CC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1.
What is the InChIKey of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is QSCMKLVJYLBKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?
7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 171407881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).