7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid

C13H23NO5 — CID 21403618

IUPAC7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C13H23NO5/c15-12-8-7-10(9-14(18)19)11(12)5-3-1-2-4-6-13(16)17/h10-12,15H,1-9H2,(H,16,17)
InChIKeyCPSSVPOLGKEIEV-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds9

About 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid

7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid (PubChem CID 21403618) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid
PubChem CID21403618
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C13H23NO5/c15-12-8-7-10(9-14(18)19)11(12)5-3-1-2-4-6-13(16)17/h10-12,15H,1-9H2,(H,16,17)
InChIKeyCPSSVPOLGKEIEV-UHFFFAOYSA-N
XLogP2.08
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
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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Related Compounds

8-[2-hydroxy-5-(nitromethyl)cyclopentyl]octanoic acid
CID 21403706
8-[2-hydroxy-5-(nitromethyl)cyclopentyl]oct-6-enoic acid
CID 54030190
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
7-[(1S,2S,5R)-2-cyclohexyl-5-hydroxycyclopentyl]heptanoic acid
CID 102007417
6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
CID 123297502
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid (CID 21403618) is 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CCC1C[N+](=O)[O-].
What is the InChIKey of 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid?
The InChIKey is CPSSVPOLGKEIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c15-12-8-7-10(9-14(18)19)11(12)5-3-1-2-4-6-13(16)17/h10-12,15H,1-9H2,(H,16,17).
What are the key properties of 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid?
7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 21403618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).