4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

C11H16O4 — CID 13241001

IUPAC4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
SMILESCC(=O)OC1CCC2C(C(=O)O)CCC12
InChIInChI=1S/C11H16O4/c1-6(12)15-10-5-4-7-8(10)2-3-9(7)11(13)14/h7-10H,2-5H2,1H3,(H,13,14)
InChIKeyPCPHGSPHIDFZGD-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.44
Rot. Bonds2

About 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (PubChem CID 13241001) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
PubChem CID13241001
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
SMILESCC(=O)OC1CCC2C(C(=O)O)CCC12
InChIInChI=1S/C11H16O4/c1-6(12)15-10-5-4-7-8(10)2-3-9(7)11(13)14/h7-10H,2-5H2,1H3,(H,13,14)
InChIKeyPCPHGSPHIDFZGD-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (CID 13241001) is 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is CC(=O)OC1CCC2C(C(=O)O)CCC12.
What is the InChIKey of 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The InChIKey is PCPHGSPHIDFZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(12)15-10-5-4-7-8(10)2-3-9(7)11(13)14/h7-10H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is sourced from PubChem (CID 13241001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).