benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid

C19H28O2 — CID 142519937

IUPACbenzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CC2CC(C)(C1)CC(C)(C(=O)O)C2.c1ccccc1
InChIInChI=1S/C13H22O2.C6H6/c1-9-4-10-6-12(2,5-9)8-13(3,7-10)11(14)15;1-2-4-6-5-3-1/h9-10H,4-8H2,1-3H3,(H,14,15);1-6H
InChIKeyLJYKOUJSBOEENX-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.00
Rot. Bonds1

About benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid

benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 142519937) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Namebenzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID142519937
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namebenzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CC2CC(C)(C1)CC(C)(C(=O)O)C2.c1ccccc1
InChIInChI=1S/C13H22O2.C6H6/c1-9-4-10-6-12(2,5-9)8-13(3,7-10)11(14)15;1-2-4-6-5-3-1/h9-10H,4-8H2,1-3H3,(H,14,15);1-6H
InChIKeyLJYKOUJSBOEENX-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid (CID 142519937) is benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid is CC1CC2CC(C)(C1)CC(C)(C(=O)O)C2.c1ccccc1.
What is the InChIKey of benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is LJYKOUJSBOEENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C6H6/c1-9-4-10-6-12(2,5-9)8-13(3,7-10)11(14)15;1-2-4-6-5-3-1/h9-10H,4-8H2,1-3H3,(H,14,15);1-6H.
What are the key properties of benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 288.43 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 142519937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).