nonyl pentanoate

C14H28O2 — CID 568602

IUPACnonyl pentanoate
SMILESCCCCCCCCCOC(=O)CCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-13-16-14(15)12-6-4-2/h3-13H2,1-2H3
InChIKeyQACHAKPYKAPHJQ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds11

About nonyl pentanoate

nonyl pentanoate (PubChem CID 568602) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is nonyl pentanoate.

Molecular Properties

Compound Namenonyl pentanoate
PubChem CID568602
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namenonyl pentanoate
SMILESCCCCCCCCCOC(=O)CCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-13-16-14(15)12-6-4-2/h3-13H2,1-2H3
InChIKeyQACHAKPYKAPHJQ-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
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 pentanoate?
The IUPAC name of nonyl pentanoate (CID 568602) is nonyl pentanoate.
What is the SMILES notation for nonyl pentanoate?
The canonical SMILES for nonyl pentanoate is CCCCCCCCCOC(=O)CCCC.
What is the InChIKey of nonyl pentanoate?
The InChIKey is QACHAKPYKAPHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-13-16-14(15)12-6-4-2/h3-13H2,1-2H3.
What are the key properties of nonyl pentanoate?
nonyl pentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl pentanoate is sourced from PubChem (CID 568602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).