decane;propanoic acid

C13H28O2 — CID 158826686

IUPACdecane;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCC
InChIInChI=1S/C10H22.C3H6O2/c1-3-5-7-9-10-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyIWNSJUPLEZHMEO-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.63
Rot. Bonds8

About decane;propanoic acid

decane;propanoic acid (PubChem CID 158826686) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is decane;propanoic acid.

Molecular Properties

Compound Namedecane;propanoic acid
PubChem CID158826686
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Namedecane;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCC
InChIInChI=1S/C10H22.C3H6O2/c1-3-5-7-9-10-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyIWNSJUPLEZHMEO-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 54.63
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 decane;propanoic acid?
The IUPAC name of decane;propanoic acid (CID 158826686) is decane;propanoic acid.
What is the SMILES notation for decane;propanoic acid?
The canonical SMILES for decane;propanoic acid is CCC(=O)O.CCCCCCCCCC.
What is the InChIKey of decane;propanoic acid?
The InChIKey is IWNSJUPLEZHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C3H6O2/c1-3-5-7-9-10-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of decane;propanoic acid?
decane;propanoic acid has a molecular weight of 216.36 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decane;propanoic acid is sourced from PubChem (CID 158826686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).