octyl decanoate

C54H108O6 — CID 175814959

IUPACoctyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/3C18H36O2/c3*1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3*3-17H2,1-2H3
InChIKeyNGVLGVQTWPFFSY-UHFFFAOYSA-N
MW853.45 g/mol
LogP18.09
Rot. Bonds45

About octyl decanoate

octyl decanoate (PubChem CID 175814959) has the molecular formula C54H108O6 and a molecular weight of 853.45 g/mol. Its IUPAC name is octyl decanoate.

Molecular Properties

Compound Nameoctyl decanoate
PubChem CID175814959
Molecular FormulaC54H108O6
Molecular Weight853.45 g/mol
Exact Mass852.81
IUPAC Nameoctyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/3C18H36O2/c3*1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3*3-17H2,1-2H3
InChIKeyNGVLGVQTWPFFSY-UHFFFAOYSA-N
XLogP18.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.45
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of octyl decanoate?
The IUPAC name of octyl decanoate (CID 175814959) is octyl decanoate.
What is the SMILES notation for octyl decanoate?
The canonical SMILES for octyl decanoate is CCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl decanoate?
The InChIKey is NGVLGVQTWPFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H36O2/c3*1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3*3-17H2,1-2H3.
What are the key properties of octyl decanoate?
octyl decanoate has a molecular weight of 853.45 g/mol, XLogP of 18.09, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl decanoate is sourced from PubChem (CID 175814959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).