hexadecyl nonanoate

C25H50O2 — CID 23372338

IUPAChexadecyl nonanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-27-25(26)23-21-19-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyFRYYDDOUGYKZSA-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.76
Rot. Bonds22

About hexadecyl nonanoate

hexadecyl nonanoate (PubChem CID 23372338) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is hexadecyl nonanoate.

Molecular Properties

Compound Namehexadecyl nonanoate
PubChem CID23372338
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namehexadecyl nonanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC
InChIInChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-27-25(26)23-21-19-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyFRYYDDOUGYKZSA-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.76
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 hexadecyl nonanoate?
The IUPAC name of hexadecyl nonanoate (CID 23372338) is hexadecyl nonanoate.
What is the SMILES notation for hexadecyl nonanoate?
The canonical SMILES for hexadecyl nonanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC.
What is the InChIKey of hexadecyl nonanoate?
The InChIKey is FRYYDDOUGYKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-27-25(26)23-21-19-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of hexadecyl nonanoate?
hexadecyl nonanoate has a molecular weight of 382.67 g/mol, XLogP of 8.76, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl nonanoate is sourced from PubChem (CID 23372338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).