acetic acid;octyl acetate

C12H24O4 — CID 87556300

IUPACacetic acid;octyl acetate
SMILESCC(=O)O.CCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2.C2H4O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-2(3)4/h3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyBILVKKQEHOFANR-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.00
Rot. Bonds7

About acetic acid;octyl acetate

acetic acid;octyl acetate (PubChem CID 87556300) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is acetic acid;octyl acetate.

Molecular Properties

Compound Nameacetic acid;octyl acetate
PubChem CID87556300
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameacetic acid;octyl acetate
SMILESCC(=O)O.CCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2.C2H4O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-2(3)4/h3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyBILVKKQEHOFANR-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.00
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

alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
ethanol;hexadecyl acetate
CID 87919670
magnesium;hydride;nonyl acetate
CID 174803218
calcium;hydride;octadecyl acetate
CID 174802798
ethene;nonyl acetate
CID 170451195
acetic acid;butyl acetate
CID 158450873
decyl acetate;ethyl acetate
CID 158679657
magnesium;hydride;pentyl acetate
CID 174803356
icosanoic acid;octadecyl acetate
CID 160822972
3-octoxypropyl acetate
CID 21272964

Frequently Asked Questions

What is the IUPAC name of acetic acid;octyl acetate?
The IUPAC name of acetic acid;octyl acetate (CID 87556300) is acetic acid;octyl acetate.
What is the SMILES notation for acetic acid;octyl acetate?
The canonical SMILES for acetic acid;octyl acetate is CC(=O)O.CCCCCCCCOC(C)=O.
What is the InChIKey of acetic acid;octyl acetate?
The InChIKey is BILVKKQEHOFANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C2H4O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-2(3)4/h3-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;octyl acetate?
acetic acid;octyl acetate has a molecular weight of 232.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octyl acetate is sourced from PubChem (CID 87556300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).