2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid

C12H16O3 — CID 163558508

IUPAC2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid
SMILESCC1(C)CCC2=CC=CC(C(=O)O)C2O1
InChIInChI=1S/C12H16O3/c1-12(2)7-6-8-4-3-5-9(11(13)14)10(8)15-12/h3-5,9-10H,6-7H2,1-2H3,(H,13,14)
InChIKeyFPETXYJOFNPWFS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.14
Rot. Bonds1

About 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid

2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid (PubChem CID 163558508) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid
PubChem CID163558508
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid
SMILESCC1(C)CCC2=CC=CC(C(=O)O)C2O1
InChIInChI=1S/C12H16O3/c1-12(2)7-6-8-4-3-5-9(11(13)14)10(8)15-12/h3-5,9-10H,6-7H2,1-2H3,(H,13,14)
InChIKeyFPETXYJOFNPWFS-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2,2-dimethyl-3,4-dihydrochromen-7-yl)pyrrolidine-3-carboxylic acid
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1-(2,2-dimethyl-3,4-dihydrochromen-8-yl)cyclopropane-1-carboxylic acid
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CID 14938241
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid (CID 163558508) is 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid is CC1(C)CCC2=CC=CC(C(=O)O)C2O1.
What is the InChIKey of 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid?
The InChIKey is FPETXYJOFNPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)7-6-8-4-3-5-9(11(13)14)10(8)15-12/h3-5,9-10H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid?
2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid is sourced from PubChem (CID 163558508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).