3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid

C17H28O3 — CID 21351604

IUPAC3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1CC(CC)C2C3CC(C(COC)C3C(=O)O)C12
InChIInChI=1S/C17H28O3/c1-4-9-6-10(5-2)15-12-7-11(14(9)15)13(8-20-3)16(12)17(18)19/h9-16H,4-8H2,1-3H3,(H,18,19)
InChIKeyYYEOVLQYKVOMOE-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.29
Rot. Bonds5

About 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 21351604) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID21351604
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1CC(CC)C2C3CC(C(COC)C3C(=O)O)C12
InChIInChI=1S/C17H28O3/c1-4-9-6-10(5-2)15-12-7-11(14(9)15)13(8-20-3)16(12)17(18)19/h9-16H,4-8H2,1-3H3,(H,18,19)
InChIKeyYYEOVLQYKVOMOE-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
CID 20622006
9-O-ethyl 8-O-(2-hydroxyethyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 54286461
2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylic acid
CID 21351479
3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 54298595
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351612
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
6-ethyl-8-methyltricyclo[3.3.0.02,4]octane
CID 123992572
2,5-diethylbicyclo[2.1.0]pentane
CID 123547892
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 21351604) is 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid is CCC1CC(CC)C2C3CC(C(COC)C3C(=O)O)C12.
What is the InChIKey of 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is YYEOVLQYKVOMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-9-6-10(5-2)15-12-7-11(14(9)15)13(8-20-3)16(12)17(18)19/h9-16H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 21351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).