1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid

C15H26O3 — CID 142520100

IUPAC1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCCOCC12CC(C)CC(C1)CC(C)(C(=O)O)C2
InChIInChI=1S/C15H26O3/c1-4-18-10-15-6-11(2)5-12(8-15)7-14(3,9-15)13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyNHEJAJOFBMDLNU-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.33
Rot. Bonds4

About 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid

1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 142520100) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID142520100
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCCOCC12CC(C)CC(C1)CC(C)(C(=O)O)C2
InChIInChI=1S/C15H26O3/c1-4-18-10-15-6-11(2)5-12(8-15)7-14(3,9-15)13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyNHEJAJOFBMDLNU-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid (CID 142520100) is 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid is CCOCC12CC(C)CC(C1)CC(C)(C(=O)O)C2.
What is the InChIKey of 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is NHEJAJOFBMDLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-18-10-15-6-11(2)5-12(8-15)7-14(3,9-15)13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid?
1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 142520100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).