octyl 6-ethoxyhexanoate

C16H32O3 — CID 134561594

IUPACoctyl 6-ethoxyhexanoate
SMILESCCCCCCCCOC(=O)CCCCCOCC
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-12-15-19-16(17)13-10-9-11-14-18-4-2/h3-15H2,1-2H3
InChIKeyHANCIFYRXKANKS-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.49
Rot. Bonds14

About octyl 6-ethoxyhexanoate

octyl 6-ethoxyhexanoate (PubChem CID 134561594) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is octyl 6-ethoxyhexanoate.

Molecular Properties

Compound Nameoctyl 6-ethoxyhexanoate
PubChem CID134561594
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Nameoctyl 6-ethoxyhexanoate
SMILESCCCCCCCCOC(=O)CCCCCOCC
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-12-15-19-16(17)13-10-9-11-14-18-4-2/h3-15H2,1-2H3
InChIKeyHANCIFYRXKANKS-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.49
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

octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 4-ethoxybutanoate
CID 134561601
10-O-(2-ethoxyethyl) 1-O-hexyl decanedioate
CID 91739044
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
5-O-(2-ethoxyethyl) 1-O-heptyl pentanedioate
CID 91706629
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004

Frequently Asked Questions

What is the IUPAC name of octyl 6-ethoxyhexanoate?
The IUPAC name of octyl 6-ethoxyhexanoate (CID 134561594) is octyl 6-ethoxyhexanoate.
What is the SMILES notation for octyl 6-ethoxyhexanoate?
The canonical SMILES for octyl 6-ethoxyhexanoate is CCCCCCCCOC(=O)CCCCCOCC.
What is the InChIKey of octyl 6-ethoxyhexanoate?
The InChIKey is HANCIFYRXKANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-6-7-8-12-15-19-16(17)13-10-9-11-14-18-4-2/h3-15H2,1-2H3.
What are the key properties of octyl 6-ethoxyhexanoate?
octyl 6-ethoxyhexanoate has a molecular weight of 272.43 g/mol, XLogP of 4.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-ethoxyhexanoate is sourced from PubChem (CID 134561594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).