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

C18H32O2 — CID 10416

IUPAC7-(2-octylcyclopropen-1-yl)heptanoic acid
SMILESCCCCCCCCC1=C(CCCCCCC(=O)O)C1
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
InChIKeyHPSSZFFAYWBIPY-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.86
Rot. Bonds14

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

7-(2-octylcyclopropen-1-yl)heptanoic acid (PubChem CID 10416) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 7-(2-octylcyclopropen-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-octylcyclopropen-1-yl)heptanoic acid
PubChem CID10416
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name7-(2-octylcyclopropen-1-yl)heptanoic acid
SMILESCCCCCCCCC1=C(CCCCCCC(=O)O)C1
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
InChIKeyHPSSZFFAYWBIPY-UHFFFAOYSA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(2-heptylcyclopropen-1-yl)octanoic acid
CID 68593336
10-(2-butylcyclopropen-1-yl)decanoic acid
CID 70182082
henicosane;tetracontanoic acid
CID 175935348
1,2-diheptylcyclopropene
CID 557048
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-octylcyclopropen-1-yl)heptanoic acid?
The IUPAC name of 7-(2-octylcyclopropen-1-yl)heptanoic acid (CID 10416) is 7-(2-octylcyclopropen-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2-octylcyclopropen-1-yl)heptanoic acid?
The canonical SMILES for 7-(2-octylcyclopropen-1-yl)heptanoic acid is CCCCCCCCC1=C(CCCCCCC(=O)O)C1.
What is the InChIKey of 7-(2-octylcyclopropen-1-yl)heptanoic acid?
The InChIKey is HPSSZFFAYWBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20).
What are the key properties of 7-(2-octylcyclopropen-1-yl)heptanoic acid?
7-(2-octylcyclopropen-1-yl)heptanoic acid has a molecular weight of 280.45 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-octylcyclopropen-1-yl)heptanoic acid is sourced from PubChem (CID 10416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).