dodecyl undecanoate

C23H46O2 — CID 56935973

IUPACdodecyl undecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCC
InChIInChI=1S/C23H46O2/c1-3-5-7-9-11-13-14-16-18-20-22-25-23(24)21-19-17-15-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyMCUFLKKUIDNRMB-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds20

About dodecyl undecanoate

dodecyl undecanoate (PubChem CID 56935973) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is dodecyl undecanoate.

Molecular Properties

Compound Namedodecyl undecanoate
PubChem CID56935973
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namedodecyl undecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCC
InChIInChI=1S/C23H46O2/c1-3-5-7-9-11-13-14-16-18-20-22-25-23(24)21-19-17-15-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyMCUFLKKUIDNRMB-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
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 dodecyl undecanoate?
The IUPAC name of dodecyl undecanoate (CID 56935973) is dodecyl undecanoate.
What is the SMILES notation for dodecyl undecanoate?
The canonical SMILES for dodecyl undecanoate is CCCCCCCCCCCCOC(=O)CCCCCCCCCC.
What is the InChIKey of dodecyl undecanoate?
The InChIKey is MCUFLKKUIDNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-3-5-7-9-11-13-14-16-18-20-22-25-23(24)21-19-17-15-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of dodecyl undecanoate?
dodecyl undecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl undecanoate is sourced from PubChem (CID 56935973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).