octan-3-yl tetracosanoate

C32H64O2 — CID 87222171

IUPACoctan-3-yl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C32H64O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31(6-3)29-27-8-5-2/h31H,4-30H2,1-3H3
InChIKeyIMKHSACKXLAVEA-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.49
Rot. Bonds28

About octan-3-yl tetracosanoate

octan-3-yl tetracosanoate (PubChem CID 87222171) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is octan-3-yl tetracosanoate.

Molecular Properties

Compound Nameoctan-3-yl tetracosanoate
PubChem CID87222171
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Nameoctan-3-yl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C32H64O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31(6-3)29-27-8-5-2/h31H,4-30H2,1-3H3
InChIKeyIMKHSACKXLAVEA-UHFFFAOYSA-N
XLogP11.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.49
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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
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 tetracosanoate?
The IUPAC name of octan-3-yl tetracosanoate (CID 87222171) is octan-3-yl tetracosanoate.
What is the SMILES notation for octan-3-yl tetracosanoate?
The canonical SMILES for octan-3-yl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl tetracosanoate?
The InChIKey is IMKHSACKXLAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31(6-3)29-27-8-5-2/h31H,4-30H2,1-3H3.
What are the key properties of octan-3-yl tetracosanoate?
octan-3-yl tetracosanoate has a molecular weight of 480.86 g/mol, XLogP of 11.49, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl tetracosanoate is sourced from PubChem (CID 87222171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).