3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid

C10H12O3 — CID 143567616

IUPAC3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCC2=CCCC=C2O1
InChIInChI=1S/C10H12O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h3-4,9H,1-2,5-6H2,(H,11,12)
InChIKeySZILHDRYGRPLJV-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.85
Rot. Bonds1

About 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid

3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid (PubChem CID 143567616) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid
PubChem CID143567616
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCC2=CCCC=C2O1
InChIInChI=1S/C10H12O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h3-4,9H,1-2,5-6H2,(H,11,12)
InChIKeySZILHDRYGRPLJV-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid (CID 143567616) is 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCC2=CCCC=C2O1.
What is the InChIKey of 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid?
The InChIKey is SZILHDRYGRPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h3-4,9H,1-2,5-6H2,(H,11,12).
What are the key properties of 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid?
3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid has a molecular weight of 180.20 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetrahydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 143567616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).