1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

C15H18O2 — CID 69102242

IUPAC1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESO=C(O)C1CCCC2c3ccccc3CCC12
InChIInChI=1S/C15H18O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,12-14H,3,6-9H2,(H,16,17)
InChIKeyMIOOONJQUKNDER-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.22
Rot. Bonds1

About 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 69102242) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID69102242
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESO=C(O)C1CCCC2c3ccccc3CCC12
InChIInChI=1S/C15H18O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,12-14H,3,6-9H2,(H,16,17)
InChIKeyMIOOONJQUKNDER-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 69102242) is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid is O=C(O)C1CCCC2c3ccccc3CCC12.
What is the InChIKey of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is MIOOONJQUKNDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,12-14H,3,6-9H2,(H,16,17).
What are the key properties of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid?
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 69102242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).