decanoic acid;propane

C13H28O2 — CID 161171156

IUPACdecanoic acid;propane
SMILESCCC.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C3H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-2/h2-9H2,1H3,(H,11,12);3H2,1-2H3
InChIKeyUREQMYUQOFODGL-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.63
Rot. Bonds8

About decanoic acid;propane

decanoic acid;propane (PubChem CID 161171156) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is decanoic acid;propane.

Molecular Properties

Compound Namedecanoic acid;propane
PubChem CID161171156
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Namedecanoic acid;propane
SMILESCCC.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C3H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-2/h2-9H2,1H3,(H,11,12);3H2,1-2H3
InChIKeyUREQMYUQOFODGL-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

tetrakis(hexadecanoic acid);propane
CID 158436258
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
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of decanoic acid;propane?
The IUPAC name of decanoic acid;propane (CID 161171156) is decanoic acid;propane.
What is the SMILES notation for decanoic acid;propane?
The canonical SMILES for decanoic acid;propane is CCC.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;propane?
The InChIKey is UREQMYUQOFODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C3H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-3-2/h2-9H2,1H3,(H,11,12);3H2,1-2H3.
What are the key properties of decanoic acid;propane?
decanoic acid;propane 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 decanoic acid;propane is sourced from PubChem (CID 161171156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).