octane;octanoic acid

C16H34O2 — CID 88924420

IUPACoctane;octanoic acid
SMILESCCCCCCCC.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C8H18/c1-2-3-4-5-6-7-8(9)10;1-3-5-7-8-6-4-2/h2-7H2,1H3,(H,9,10);3-8H2,1-2H3
InChIKeyRWLCRGFRVNYGSR-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.80
Rot. Bonds11

About octane;octanoic acid

octane;octanoic acid (PubChem CID 88924420) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is octane;octanoic acid.

Molecular Properties

Compound Nameoctane;octanoic acid
PubChem CID88924420
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Nameoctane;octanoic acid
SMILESCCCCCCCC.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C8H18/c1-2-3-4-5-6-7-8(9)10;1-3-5-7-8-6-4-2/h2-7H2,1H3,(H,9,10);3-8H2,1-2H3
InChIKeyRWLCRGFRVNYGSR-UHFFFAOYSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.80
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

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 octane;octanoic acid?
The IUPAC name of octane;octanoic acid (CID 88924420) is octane;octanoic acid.
What is the SMILES notation for octane;octanoic acid?
The canonical SMILES for octane;octanoic acid is CCCCCCCC.CCCCCCCC(=O)O.
What is the InChIKey of octane;octanoic acid?
The InChIKey is RWLCRGFRVNYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C8H18/c1-2-3-4-5-6-7-8(9)10;1-3-5-7-8-6-4-2/h2-7H2,1H3,(H,9,10);3-8H2,1-2H3.
What are the key properties of octane;octanoic acid?
octane;octanoic acid has a molecular weight of 258.45 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane;octanoic acid is sourced from PubChem (CID 88924420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).