1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid

C15H18O2 — CID 140510745

IUPAC1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(ccc3c2CCCC3)C1
InChIInChI=1S/C15H18O2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-6,12H,1-4,7-9H2,(H,16,17)
InChIKeyVYEVFKNNPRQBGU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.75
Rot. Bonds1

About 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid

1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid (PubChem CID 140510745) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid
PubChem CID140510745
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(ccc3c2CCCC3)C1
InChIInChI=1S/C15H18O2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-6,12H,1-4,7-9H2,(H,16,17)
InChIKeyVYEVFKNNPRQBGU-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid?
The IUPAC name of 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid (CID 140510745) is 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid?
The canonical SMILES for 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid is O=C(O)C1CCc2c(ccc3c2CCCC3)C1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid?
The InChIKey is VYEVFKNNPRQBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-6,12H,1-4,7-9H2,(H,16,17).
What are the key properties of 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid?
1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylic acid is sourced from PubChem (CID 140510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).