8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid

C14H23NO5 — CID 21403636

IUPAC8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C14H23NO5/c16-13-9-8-11(10-15(19)20)12(13)6-4-2-1-3-5-7-14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyHMOGQORHTKHANR-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.67
Rot. Bonds10

About 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid

8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid (PubChem CID 21403636) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid.

Molecular Properties

Compound Name8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid
PubChem CID21403636
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C14H23NO5/c16-13-9-8-11(10-15(19)20)12(13)6-4-2-1-3-5-7-14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyHMOGQORHTKHANR-UHFFFAOYSA-N
XLogP2.67
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid?
The IUPAC name of 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid (CID 21403636) is 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid.
What is the SMILES notation for 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid?
The canonical SMILES for 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid is O=C(O)CCCCCCCC1C(=O)CCC1C[N+](=O)[O-].
What is the InChIKey of 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid?
The InChIKey is HMOGQORHTKHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c16-13-9-8-11(10-15(19)20)12(13)6-4-2-1-3-5-7-14(17)18/h11-12H,1-10H2,(H,17,18).
What are the key properties of 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid?
8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(nitromethyl)-5-oxocyclopentyl]octanoic acid is sourced from PubChem (CID 21403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).