8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid

C12H18O4 — CID 115035570

IUPAC8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)CCC1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C12H18O4/c13-11(14)4-3-10-7-1-2-8(10)6-9(5-7)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyDFZOLZXZJBFFMZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds4

About 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid

8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 115035570) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID115035570
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)CCC1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C12H18O4/c13-11(14)4-3-10-7-1-2-8(10)6-9(5-7)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyDFZOLZXZJBFFMZ-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-(aminomethyl)bicyclo[3.2.1]octane-3-carboxylic acid
CID 115016482
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
3-(2-bicyclo[2.1.1]hexanyl)propanoic acid
CID 105430076
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-(2-bromocyclopropyl)propanoic acid
CID 150783249
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
2-(3-methyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115016227
5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432
3-methylcyclobutane-1-carboxylic acid
CID 3044406
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
7-(3-amino-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 18377070
3-(3,3,7-trioxo-3λ6-thiabicyclo[3.3.1]nonan-9-yl)propanoic acid
CID 115048616

Frequently Asked Questions

What is the IUPAC name of 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid (CID 115035570) is 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)CCC1C2CCC1CC(C(=O)O)C2.
What is the InChIKey of 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DFZOLZXZJBFFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-11(14)4-3-10-7-1-2-8(10)6-9(5-7)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid?
8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-carboxyethyl)bicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 115035570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).