1,2,3,3a-tetrahydropyrene-1-carboxylic acid

C17H14O2 — CID 152612581

IUPAC1,2,3,3a-tetrahydropyrene-1-carboxylic acid
SMILESO=C(O)C1CCC2C=Cc3cccc4ccc1c2c34
InChIInChI=1S/C17H14O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-6,8,12,14H,7,9H2,(H,18,19)
InChIKeyYZVKQZOZDVECOD-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.91
Rot. Bonds1

About 1,2,3,3a-tetrahydropyrene-1-carboxylic acid

1,2,3,3a-tetrahydropyrene-1-carboxylic acid (PubChem CID 152612581) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1,2,3,3a-tetrahydropyrene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,3,3a-tetrahydropyrene-1-carboxylic acid
PubChem CID152612581
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name1,2,3,3a-tetrahydropyrene-1-carboxylic acid
SMILESO=C(O)C1CCC2C=Cc3cccc4ccc1c2c34
InChIInChI=1S/C17H14O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-6,8,12,14H,7,9H2,(H,18,19)
InChIKeyYZVKQZOZDVECOD-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a-tetrahydropyrene-1-carboxylic acid?
The IUPAC name of 1,2,3,3a-tetrahydropyrene-1-carboxylic acid (CID 152612581) is 1,2,3,3a-tetrahydropyrene-1-carboxylic acid.
What is the SMILES notation for 1,2,3,3a-tetrahydropyrene-1-carboxylic acid?
The canonical SMILES for 1,2,3,3a-tetrahydropyrene-1-carboxylic acid is O=C(O)C1CCC2C=Cc3cccc4ccc1c2c34.
What is the InChIKey of 1,2,3,3a-tetrahydropyrene-1-carboxylic acid?
The InChIKey is YZVKQZOZDVECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-6,8,12,14H,7,9H2,(H,18,19).
What are the key properties of 1,2,3,3a-tetrahydropyrene-1-carboxylic acid?
1,2,3,3a-tetrahydropyrene-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a-tetrahydropyrene-1-carboxylic acid is sourced from PubChem (CID 152612581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).