nonyl heptanoate

C16H32O2 — CID 53437836

IUPACnonyl heptanoate
SMILESCCCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C16H32O2/c1-3-5-7-9-10-11-13-15-18-16(17)14-12-8-6-4-2/h3-15H2,1-2H3
InChIKeyXCQXSYSIKVLBKE-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.25
Rot. Bonds13

About nonyl heptanoate

nonyl heptanoate (PubChem CID 53437836) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is nonyl heptanoate.

Molecular Properties

Compound Namenonyl heptanoate
PubChem CID53437836
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namenonyl heptanoate
SMILESCCCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C16H32O2/c1-3-5-7-9-10-11-13-15-18-16(17)14-12-8-6-4-2/h3-15H2,1-2H3
InChIKeyXCQXSYSIKVLBKE-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.25
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
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of nonyl heptanoate?
The IUPAC name of nonyl heptanoate (CID 53437836) is nonyl heptanoate.
What is the SMILES notation for nonyl heptanoate?
The canonical SMILES for nonyl heptanoate is CCCCCCCCCOC(=O)CCCCCC.
What is the InChIKey of nonyl heptanoate?
The InChIKey is XCQXSYSIKVLBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-3-5-7-9-10-11-13-15-18-16(17)14-12-8-6-4-2/h3-15H2,1-2H3.
What are the key properties of nonyl heptanoate?
nonyl heptanoate has a molecular weight of 256.43 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl heptanoate is sourced from PubChem (CID 53437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).