dodecan-5-yl nonanoate

C21H42O2 — CID 86190865

IUPACdodecan-5-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CCCC)CCCCCCC
InChIInChI=1S/C21H42O2/c1-4-7-10-12-14-16-19-21(22)23-20(17-9-6-3)18-15-13-11-8-5-2/h20H,4-19H2,1-3H3
InChIKeyNEGJKNWMHJLKDX-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.20
Rot. Bonds17

About dodecan-5-yl nonanoate

dodecan-5-yl nonanoate (PubChem CID 86190865) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is dodecan-5-yl nonanoate.

Molecular Properties

Compound Namedodecan-5-yl nonanoate
PubChem CID86190865
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Namedodecan-5-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CCCC)CCCCCCC
InChIInChI=1S/C21H42O2/c1-4-7-10-12-14-16-19-21(22)23-20(17-9-6-3)18-15-13-11-8-5-2/h20H,4-19H2,1-3H3
InChIKeyNEGJKNWMHJLKDX-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.20
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

undecan-5-yl hexanoate
CID 89466850
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
nonan-5-yl octanoate
CID 175395766
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
octan-4-yl octadecanoate
CID 57168711
13-docosanoyloxyheptadecanoic acid
CID 133050731
7-decanoyloxyundecanoic acid
CID 138196839
20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918

Frequently Asked Questions

What is the IUPAC name of dodecan-5-yl nonanoate?
The IUPAC name of dodecan-5-yl nonanoate (CID 86190865) is dodecan-5-yl nonanoate.
What is the SMILES notation for dodecan-5-yl nonanoate?
The canonical SMILES for dodecan-5-yl nonanoate is CCCCCCCCC(=O)OC(CCCC)CCCCCCC.
What is the InChIKey of dodecan-5-yl nonanoate?
The InChIKey is NEGJKNWMHJLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-7-10-12-14-16-19-21(22)23-20(17-9-6-3)18-15-13-11-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of dodecan-5-yl nonanoate?
dodecan-5-yl nonanoate has a molecular weight of 326.57 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-5-yl nonanoate is sourced from PubChem (CID 86190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).