(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C9H14O3 — CID 87456882

IUPAC(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC[C@]12CC(C(=O)O)CCC1O2
InChIInChI=1S/C9H14O3/c1-2-9-5-6(8(10)11)3-4-7(9)12-9/h6-7H,2-5H2,1H3,(H,10,11)/t6?,7?,9-/m0/s1
InChIKeyPJMLPYNYRHBNJB-IEIXJENWSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds2

About (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87456882) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87456882
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC[C@]12CC(C(=O)O)CCC1O2
InChIInChI=1S/C9H14O3/c1-2-9-5-6(8(10)11)3-4-7(9)12-9/h6-7H,2-5H2,1H3,(H,10,11)/t6?,7?,9-/m0/s1
InChIKeyPJMLPYNYRHBNJB-IEIXJENWSA-N
XLogP1.42
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87456882) is (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC[C@]12CC(C(=O)O)CCC1O2.
What is the InChIKey of (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is PJMLPYNYRHBNJB-IEIXJENWSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-9-5-6(8(10)11)3-4-7(9)12-9/h6-7H,2-5H2,1H3,(H,10,11)/t6?,7?,9-/m0/s1.
What are the key properties of (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87456882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).