2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid

C10H16O3 — CID 151770706

IUPAC2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC2CC1(C)O2
InChIInChI=1S/C10H16O3/c1-3-10(8(11)12)5-4-7-6-9(10,2)13-7/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyRSNFJUQZZGPDNU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.81
Rot. Bonds2

About 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid

2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid (PubChem CID 151770706) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
PubChem CID151770706
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC2CC1(C)O2
InChIInChI=1S/C10H16O3/c1-3-10(8(11)12)5-4-7-6-9(10,2)13-7/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyRSNFJUQZZGPDNU-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid (CID 151770706) is 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid is CCC1(C(=O)O)CCC2CC1(C)O2.
What is the InChIKey of 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The InChIKey is RSNFJUQZZGPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-10(8(11)12)5-4-7-6-9(10,2)13-7/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid is sourced from PubChem (CID 151770706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).