(1S)-3-oxocyclooctane-1-carboxylic acid

C9H14O3 — CID 100621947

IUPAC(1S)-3-oxocyclooctane-1-carboxylic acid
SMILESO=C1CCCCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H14O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h7H,1-6H2,(H,11,12)/t7-/m0/s1
InChIKeyBUWUDRMUXVLEJA-ZETCQYMHSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds1

About (1S)-3-oxocyclooctane-1-carboxylic acid

(1S)-3-oxocyclooctane-1-carboxylic acid (PubChem CID 100621947) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S)-3-oxocyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-oxocyclooctane-1-carboxylic acid
PubChem CID100621947
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S)-3-oxocyclooctane-1-carboxylic acid
SMILESO=C1CCCCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H14O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h7H,1-6H2,(H,11,12)/t7-/m0/s1
InChIKeyBUWUDRMUXVLEJA-ZETCQYMHSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-oxocyclooctane-1-carboxylic acid?
The IUPAC name of (1S)-3-oxocyclooctane-1-carboxylic acid (CID 100621947) is (1S)-3-oxocyclooctane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-oxocyclooctane-1-carboxylic acid?
The canonical SMILES for (1S)-3-oxocyclooctane-1-carboxylic acid is O=C1CCCCC[C@H](C(=O)O)C1.
What is the InChIKey of (1S)-3-oxocyclooctane-1-carboxylic acid?
The InChIKey is BUWUDRMUXVLEJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h7H,1-6H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (1S)-3-oxocyclooctane-1-carboxylic acid?
(1S)-3-oxocyclooctane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-oxocyclooctane-1-carboxylic acid is sourced from PubChem (CID 100621947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).