7-(2-octylpyrazolidin-1-yl)heptanoic acid

C18H36N2O2 — CID 70623079

IUPAC7-(2-octylpyrazolidin-1-yl)heptanoic acid
SMILESCCCCCCCCN1CCCN1CCCCCCC(=O)O
InChIInChI=1S/C18H36N2O2/c1-2-3-4-5-7-10-14-19-16-12-17-20(19)15-11-8-6-9-13-18(21)22/h2-17H2,1H3,(H,21,22)
InChIKeySSXAOGFPXCBBKS-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.30
Rot. Bonds14

About 7-(2-octylpyrazolidin-1-yl)heptanoic acid

7-(2-octylpyrazolidin-1-yl)heptanoic acid (PubChem CID 70623079) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 7-(2-octylpyrazolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-octylpyrazolidin-1-yl)heptanoic acid
PubChem CID70623079
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name7-(2-octylpyrazolidin-1-yl)heptanoic acid
SMILESCCCCCCCCN1CCCN1CCCCCCC(=O)O
InChIInChI=1S/C18H36N2O2/c1-2-3-4-5-7-10-14-19-16-12-17-20(19)15-11-8-6-9-13-18(21)22/h2-17H2,1H3,(H,21,22)
InChIKeySSXAOGFPXCBBKS-UHFFFAOYSA-N
XLogP4.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 7-(2-octylpyrazolidin-1-yl)heptanoic acid?
The IUPAC name of 7-(2-octylpyrazolidin-1-yl)heptanoic acid (CID 70623079) is 7-(2-octylpyrazolidin-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2-octylpyrazolidin-1-yl)heptanoic acid?
The canonical SMILES for 7-(2-octylpyrazolidin-1-yl)heptanoic acid is CCCCCCCCN1CCCN1CCCCCCC(=O)O.
What is the InChIKey of 7-(2-octylpyrazolidin-1-yl)heptanoic acid?
The InChIKey is SSXAOGFPXCBBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-2-3-4-5-7-10-14-19-16-12-17-20(19)15-11-8-6-9-13-18(21)22/h2-17H2,1H3,(H,21,22).
What are the key properties of 7-(2-octylpyrazolidin-1-yl)heptanoic acid?
7-(2-octylpyrazolidin-1-yl)heptanoic acid has a molecular weight of 312.50 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-octylpyrazolidin-1-yl)heptanoic acid is sourced from PubChem (CID 70623079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).