9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid

C15H18O3 — CID 54346802

IUPAC9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid
SMILESO=C1C=C2C(C(=O)O)CCCC2C2CCCC=C12
InChIInChI=1S/C15H18O3/c16-14-8-13-10(6-3-7-12(13)15(17)18)9-4-1-2-5-11(9)14/h5,8-10,12H,1-4,6-7H2,(H,17,18)
InChIKeyUCVVRZUDKNTLNZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.72
Rot. Bonds1

About 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid

9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid (PubChem CID 54346802) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid
PubChem CID54346802
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid
SMILESO=C1C=C2C(C(=O)O)CCCC2C2CCCC=C12
InChIInChI=1S/C15H18O3/c16-14-8-13-10(6-3-7-12(13)15(17)18)9-4-1-2-5-11(9)14/h5,8-10,12H,1-4,6-7H2,(H,17,18)
InChIKeyUCVVRZUDKNTLNZ-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid?
The IUPAC name of 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid (CID 54346802) is 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid?
The canonical SMILES for 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid is O=C1C=C2C(C(=O)O)CCCC2C2CCCC=C12.
What is the InChIKey of 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid?
The InChIKey is UCVVRZUDKNTLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14-8-13-10(6-3-7-12(13)15(17)18)9-4-1-2-5-11(9)14/h5,8-10,12H,1-4,6-7H2,(H,17,18).
What are the key properties of 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid?
9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-2,3,4,4a,4b,5,6,7-octahydro-1H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 54346802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).