octane;propyl acetate

C13H28O2 — CID 174786724

IUPACoctane;propyl acetate
SMILESCCCCCCCC.CCCOC(C)=O
InChIInChI=1S/C8H18.C5H10O2/c1-3-5-7-8-6-4-2;1-3-4-7-5(2)6/h3-8H2,1-2H3;3-4H2,1-2H3
InChIKeyIUJDVJAZYADBDX-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.33
Rot. Bonds7

About octane;propyl acetate

octane;propyl acetate (PubChem CID 174786724) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is octane;propyl acetate.

Molecular Properties

Compound Nameoctane;propyl acetate
PubChem CID174786724
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Nameoctane;propyl acetate
SMILESCCCCCCCC.CCCOC(C)=O
InChIInChI=1S/C8H18.C5H10O2/c1-3-5-7-8-6-4-2;1-3-4-7-5(2)6/h3-8H2,1-2H3;3-4H2,1-2H3
InChIKeyIUJDVJAZYADBDX-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl acetate;hexane
CID 137406148
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
propyl acetate;hydrate
CID 122690555
ethanol;hexadecyl acetate
CID 87919670
magnesium;hydride;nonyl acetate
CID 174803218
calcium;hydride;octadecyl acetate
CID 174802798
ethene;nonyl acetate
CID 170451195
acetic acid;octyl acetate
CID 87556300
decyl acetate;ethyl acetate
CID 158679657
magnesium;hydride;pentyl acetate
CID 174803356

Frequently Asked Questions

What is the IUPAC name of octane;propyl acetate?
The IUPAC name of octane;propyl acetate (CID 174786724) is octane;propyl acetate.
What is the SMILES notation for octane;propyl acetate?
The canonical SMILES for octane;propyl acetate is CCCCCCCC.CCCOC(C)=O.
What is the InChIKey of octane;propyl acetate?
The InChIKey is IUJDVJAZYADBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H10O2/c1-3-5-7-8-6-4-2;1-3-4-7-5(2)6/h3-8H2,1-2H3;3-4H2,1-2H3.
What are the key properties of octane;propyl acetate?
octane;propyl acetate has a molecular weight of 216.36 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane;propyl acetate is sourced from PubChem (CID 174786724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).