dodecyl henicosanoate

C33H66O2 — CID 170848157

IUPACdodecyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33(34)35-32-30-28-26-24-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyRFMPGACZFBRHSR-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.88
Rot. Bonds30

About dodecyl henicosanoate

dodecyl henicosanoate (PubChem CID 170848157) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is dodecyl henicosanoate.

Molecular Properties

Compound Namedodecyl henicosanoate
PubChem CID170848157
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Namedodecyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33(34)35-32-30-28-26-24-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyRFMPGACZFBRHSR-UHFFFAOYSA-N
XLogP11.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.88
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
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of dodecyl henicosanoate?
The IUPAC name of dodecyl henicosanoate (CID 170848157) is dodecyl henicosanoate.
What is the SMILES notation for dodecyl henicosanoate?
The canonical SMILES for dodecyl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl henicosanoate?
The InChIKey is RFMPGACZFBRHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33(34)35-32-30-28-26-24-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of dodecyl henicosanoate?
dodecyl henicosanoate has a molecular weight of 494.89 g/mol, XLogP of 11.88, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl henicosanoate is sourced from PubChem (CID 170848157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).