nonyl hexanoate

C15H30O2 — CID 576021

IUPACnonyl hexanoate
SMILESCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C15H30O2/c1-3-5-7-8-9-10-12-14-17-15(16)13-11-6-4-2/h3-14H2,1-2H3
InChIKeyUQLYLJOCUOEHOM-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.86
Rot. Bonds12

About nonyl hexanoate

nonyl hexanoate (PubChem CID 576021) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is nonyl hexanoate.

Molecular Properties

Compound Namenonyl hexanoate
PubChem CID576021
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namenonyl hexanoate
SMILESCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C15H30O2/c1-3-5-7-8-9-10-12-14-17-15(16)13-11-6-4-2/h3-14H2,1-2H3
InChIKeyUQLYLJOCUOEHOM-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.86
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

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 nonyl hexanoate?
The IUPAC name of nonyl hexanoate (CID 576021) is nonyl hexanoate.
What is the SMILES notation for nonyl hexanoate?
The canonical SMILES for nonyl hexanoate is CCCCCCCCCOC(=O)CCCCC.
What is the InChIKey of nonyl hexanoate?
The InChIKey is UQLYLJOCUOEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-3-5-7-8-9-10-12-14-17-15(16)13-11-6-4-2/h3-14H2,1-2H3.
What are the key properties of nonyl hexanoate?
nonyl hexanoate has a molecular weight of 242.40 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl hexanoate is sourced from PubChem (CID 576021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).