cumene;octanoic acid

C17H28O2 — CID 174815768

IUPACcumene;octanoic acid
SMILESCC(C)c1ccccc1.CCCCCCCC(=O)O
InChIInChI=1S/C9H12.C8H16O2/c1-8(2)9-6-4-3-5-7-9;1-2-3-4-5-6-7-8(9)10/h3-8H,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyBZCFMJIXRRJDQQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.24
Rot. Bonds7

About cumene;octanoic acid

cumene;octanoic acid (PubChem CID 174815768) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is cumene;octanoic acid.

Molecular Properties

Compound Namecumene;octanoic acid
PubChem CID174815768
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namecumene;octanoic acid
SMILESCC(C)c1ccccc1.CCCCCCCC(=O)O
InChIInChI=1S/C9H12.C8H16O2/c1-8(2)9-6-4-3-5-7-9;1-2-3-4-5-6-7-8(9)10/h3-8H,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyBZCFMJIXRRJDQQ-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.24
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

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Frequently Asked Questions

What is the IUPAC name of cumene;octanoic acid?
The IUPAC name of cumene;octanoic acid (CID 174815768) is cumene;octanoic acid.
What is the SMILES notation for cumene;octanoic acid?
The canonical SMILES for cumene;octanoic acid is CC(C)c1ccccc1.CCCCCCCC(=O)O.
What is the InChIKey of cumene;octanoic acid?
The InChIKey is BZCFMJIXRRJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H16O2/c1-8(2)9-6-4-3-5-7-9;1-2-3-4-5-6-7-8(9)10/h3-8H,1-2H3;2-7H2,1H3,(H,9,10).
What are the key properties of cumene;octanoic acid?
cumene;octanoic acid has a molecular weight of 264.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;octanoic acid is sourced from PubChem (CID 174815768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).