octyl propanoate;propanoic acid

C14H28O4 — CID 87090257

IUPACoctyl propanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCOC(=O)CC
InChIInChI=1S/C11H22O2.C3H6O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyRIQHOPPLSOUOGB-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.78
Rot. Bonds9

About octyl propanoate;propanoic acid

octyl propanoate;propanoic acid (PubChem CID 87090257) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is octyl propanoate;propanoic acid.

Molecular Properties

Compound Nameoctyl propanoate;propanoic acid
PubChem CID87090257
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameoctyl propanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCOC(=O)CC
InChIInChI=1S/C11H22O2.C3H6O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyRIQHOPPLSOUOGB-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;dodecyl propanoate;propanoic acid
CID 87327250
pentyl propanoate;hydrofluoride
CID 174645674
14-propanoyloxytetradecyl propanoate
CID 100931915
propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
butane-2,3-diol;pentyl propanoate
CID 21327819
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986

Frequently Asked Questions

What is the IUPAC name of octyl propanoate;propanoic acid?
The IUPAC name of octyl propanoate;propanoic acid (CID 87090257) is octyl propanoate;propanoic acid.
What is the SMILES notation for octyl propanoate;propanoic acid?
The canonical SMILES for octyl propanoate;propanoic acid is CCC(=O)O.CCCCCCCCOC(=O)CC.
What is the InChIKey of octyl propanoate;propanoic acid?
The InChIKey is RIQHOPPLSOUOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C3H6O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h3-10H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of octyl propanoate;propanoic acid?
octyl propanoate;propanoic acid has a molecular weight of 260.37 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl propanoate;propanoic acid is sourced from PubChem (CID 87090257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).