7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid

C20H39NO2 — CID 22813455

IUPAC7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid
SMILESCCCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-8-11-17-21-19-15-12-14-18(19)13-9-6-7-10-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyWMGPSLDKGIYXAW-OALUTQOASA-N
MW325.54 g/mol
LogP5.53
Rot. Bonds15

About 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid

7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid (PubChem CID 22813455) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid
PubChem CID22813455
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid
SMILESCCCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-8-11-17-21-19-15-12-14-18(19)13-9-6-7-10-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyWMGPSLDKGIYXAW-OALUTQOASA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid (CID 22813455) is 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid is CCCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid?
The InChIKey is WMGPSLDKGIYXAW-OALUTQOASA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-8-11-17-21-19-15-12-14-18(19)13-9-6-7-10-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid?
7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid has a molecular weight of 325.54 g/mol, XLogP of 5.53, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid is sourced from PubChem (CID 22813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).