2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid

C13H16O3 — CID 117097203

IUPAC2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)CCC(C)(C)O2
InChIInChI=1S/C13H16O3/c1-8-6-11-9(7-10(8)12(14)15)4-5-13(2,3)16-11/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHULAJQWGTXBMDI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.80
Rot. Bonds1

About 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid

2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid (PubChem CID 117097203) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
PubChem CID117097203
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)CCC(C)(C)O2
InChIInChI=1S/C13H16O3/c1-8-6-11-9(7-10(8)12(14)15)4-5-13(2,3)16-11/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHULAJQWGTXBMDI-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid?
The IUPAC name of 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid (CID 117097203) is 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid?
The canonical SMILES for 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid is Cc1cc2c(cc1C(=O)O)CCC(C)(C)O2.
What is the InChIKey of 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid?
The InChIKey is HULAJQWGTXBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-11-9(7-10(8)12(14)15)4-5-13(2,3)16-11/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid?
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 117097203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).