octan-3-yl octanoate

C16H32O2 — CID 22035452

IUPACoctan-3-yl octanoate
SMILESCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C16H32O2/c1-4-7-9-10-12-14-16(17)18-15(6-3)13-11-8-5-2/h15H,4-14H2,1-3H3
InChIKeyDJYDBSJRFIQGJI-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.25
Rot. Bonds12

About octan-3-yl octanoate

octan-3-yl octanoate (PubChem CID 22035452) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is octan-3-yl octanoate.

Molecular Properties

Compound Nameoctan-3-yl octanoate
PubChem CID22035452
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameoctan-3-yl octanoate
SMILESCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C16H32O2/c1-4-7-9-10-12-14-16(17)18-15(6-3)13-11-8-5-2/h15H,4-14H2,1-3H3
InChIKeyDJYDBSJRFIQGJI-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.25
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

tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of octan-3-yl octanoate?
The IUPAC name of octan-3-yl octanoate (CID 22035452) is octan-3-yl octanoate.
What is the SMILES notation for octan-3-yl octanoate?
The canonical SMILES for octan-3-yl octanoate is CCCCCCCC(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl octanoate?
The InChIKey is DJYDBSJRFIQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-7-9-10-12-14-16(17)18-15(6-3)13-11-8-5-2/h15H,4-14H2,1-3H3.
What are the key properties of octan-3-yl octanoate?
octan-3-yl octanoate has a molecular weight of 256.43 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl octanoate is sourced from PubChem (CID 22035452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).