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

C9H14O2 — CID 76717822

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid
SMILESO=C(O)C1CC2CCCC2C1
InChIInChI=1S/C9H14O2/c10-9(11)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,10,11)
InChIKeyBNFRVTFSKSRGHM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

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

1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid (PubChem CID 76717822) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid
PubChem CID76717822
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid
SMILESO=C(O)C1CC2CCCC2C1
InChIInChI=1S/C9H14O2/c10-9(11)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,10,11)
InChIKeyBNFRVTFSKSRGHM-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid (CID 76717822) is 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid is O=C(O)C1CC2CCCC2C1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid?
The InChIKey is BNFRVTFSKSRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9(11)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,10,11).
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid?
1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid is sourced from PubChem (CID 76717822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).