(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid

C12H18O4 — CID 90772732

IUPAC(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]2CCC[C@@](C(=O)O)(C2)C1
InChIInChI=1S/C12H18O4/c1-11(9(13)14)5-8-3-2-4-12(6-8,7-11)10(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,11-,12+/m0/s1
InChIKeyMTTRXIZAJIVNDW-KPXOXKRLSA-N
MW226.27 g/mol
LogP2.13
Rot. Bonds2

About (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid

(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid (PubChem CID 90772732) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
PubChem CID90772732
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]2CCC[C@@](C(=O)O)(C2)C1
InChIInChI=1S/C12H18O4/c1-11(9(13)14)5-8-3-2-4-12(6-8,7-11)10(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,11-,12+/m0/s1
InChIKeyMTTRXIZAJIVNDW-KPXOXKRLSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid?
The IUPAC name of (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid (CID 90772732) is (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid.
What is the SMILES notation for (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid?
The canonical SMILES for (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid is C[C@]1(C(=O)O)C[C@@H]2CCC[C@@](C(=O)O)(C2)C1.
What is the InChIKey of (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid?
The InChIKey is MTTRXIZAJIVNDW-KPXOXKRLSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(9(13)14)5-8-3-2-4-12(6-8,7-11)10(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,11-,12+/m0/s1.
What are the key properties of (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid?
(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid is sourced from PubChem (CID 90772732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).