2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid

C11H16O4 — CID 125461959

IUPAC2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid
SMILESCOC(=O)C12CCCC(CC(=O)O)(C1)C2
InChIInChI=1S/C11H16O4/c1-15-9(14)11-4-2-3-10(6-11,7-11)5-8(12)13/h2-7H2,1H3,(H,12,13)
InChIKeyADFNMCBURFORSS-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.58
Rot. Bonds3

About 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid

2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid (PubChem CID 125461959) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid
PubChem CID125461959
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid
SMILESCOC(=O)C12CCCC(CC(=O)O)(C1)C2
InChIInChI=1S/C11H16O4/c1-15-9(14)11-4-2-3-10(6-11,7-11)5-8(12)13/h2-7H2,1H3,(H,12,13)
InChIKeyADFNMCBURFORSS-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid?
The IUPAC name of 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid (CID 125461959) is 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid.
What is the SMILES notation for 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid?
The canonical SMILES for 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid is COC(=O)C12CCCC(CC(=O)O)(C1)C2.
What is the InChIKey of 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid?
The InChIKey is ADFNMCBURFORSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-9(14)11-4-2-3-10(6-11,7-11)5-8(12)13/h2-7H2,1H3,(H,12,13).
What are the key properties of 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid?
2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid has a molecular weight of 212.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid is sourced from PubChem (CID 125461959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).