3-octoxypropyl acetate

C13H26O3 — CID 21272964

IUPAC3-octoxypropyl acetate
SMILESCCCCCCCCOCCCOC(C)=O
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-10-15-11-9-12-16-13(2)14/h3-12H2,1-2H3
InChIKeyJHFVSWPONBTQKM-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.32
Rot. Bonds11

About 3-octoxypropyl acetate

3-octoxypropyl acetate (PubChem CID 21272964) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-octoxypropyl acetate.

Molecular Properties

Compound Name3-octoxypropyl acetate
PubChem CID21272964
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3-octoxypropyl acetate
SMILESCCCCCCCCOCCCOC(C)=O
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-10-15-11-9-12-16-13(2)14/h3-12H2,1-2H3
InChIKeyJHFVSWPONBTQKM-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-decoxyethoxy)ethyl acetate
CID 526732
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000
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
2-(2-butoxyethoxy)ethanol;pentyl acetate
CID 159514789

Frequently Asked Questions

What is the IUPAC name of 3-octoxypropyl acetate?
The IUPAC name of 3-octoxypropyl acetate (CID 21272964) is 3-octoxypropyl acetate.
What is the SMILES notation for 3-octoxypropyl acetate?
The canonical SMILES for 3-octoxypropyl acetate is CCCCCCCCOCCCOC(C)=O.
What is the InChIKey of 3-octoxypropyl acetate?
The InChIKey is JHFVSWPONBTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-5-6-7-8-10-15-11-9-12-16-13(2)14/h3-12H2,1-2H3.
What are the key properties of 3-octoxypropyl acetate?
3-octoxypropyl acetate has a molecular weight of 230.35 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxypropyl acetate is sourced from PubChem (CID 21272964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).