8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid

C19H33BrO2 — CID 71322541

IUPAC8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid
SMILESCCCCCCCCC1C(Br)=C1CCCCCCCC(=O)O
InChIInChI=1S/C19H33BrO2/c1-2-3-4-5-7-10-13-16-17(19(16)20)14-11-8-6-9-12-15-18(21)22/h16H,2-15H2,1H3,(H,21,22)
InChIKeyHJVJGROGJALIRC-UHFFFAOYSA-N
MW373.38 g/mol
LogP6.83
Rot. Bonds15

About 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid

8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid (PubChem CID 71322541) has the molecular formula C19H33BrO2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid
PubChem CID71322541
Molecular FormulaC19H33BrO2
Molecular Weight373.38 g/mol
Exact Mass372.17
IUPAC Name8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid
SMILESCCCCCCCCC1C(Br)=C1CCCCCCCC(=O)O
InChIInChI=1S/C19H33BrO2/c1-2-3-4-5-7-10-13-16-17(19(16)20)14-11-8-6-9-12-15-18(21)22/h16H,2-15H2,1H3,(H,21,22)
InChIKeyHJVJGROGJALIRC-UHFFFAOYSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
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
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid?
The IUPAC name of 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid (CID 71322541) is 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid.
What is the SMILES notation for 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid?
The canonical SMILES for 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid is CCCCCCCCC1C(Br)=C1CCCCCCCC(=O)O.
What is the InChIKey of 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid?
The InChIKey is HJVJGROGJALIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BrO2/c1-2-3-4-5-7-10-13-16-17(19(16)20)14-11-8-6-9-12-15-18(21)22/h16H,2-15H2,1H3,(H,21,22).
What are the key properties of 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid?
8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid has a molecular weight of 373.38 g/mol, XLogP of 6.83, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid is sourced from PubChem (CID 71322541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).