(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate

C26H50O4 — CID 169440171

IUPAC(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCC
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3/i23D2,24D2
InChIKeyZVUNTIMPQCQCAQ-VBUDNUALSA-N
MW430.71 g/mol
LogP7.91
Rot. Bonds23

About (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate

(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate (PubChem CID 169440171) has the molecular formula C26H50O4 and a molecular weight of 430.71 g/mol. Its IUPAC name is (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate.

Molecular Properties

Compound Name(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
PubChem CID169440171
Molecular FormulaC26H50O4
Molecular Weight430.71 g/mol
Exact Mass430.40
IUPAC Name(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCC
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3/i23D2,24D2
InChIKeyZVUNTIMPQCQCAQ-VBUDNUALSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-pentadeuteriopropyl hexadecanoate
CID 134817411
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
1,1,2,2,2-pentadeuterioethyl tridecanoate
CID 126456338
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate?
The IUPAC name of (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate (CID 169440171) is (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate.
What is the SMILES notation for (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate?
The canonical SMILES for (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate is [2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCC.
What is the InChIKey of (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate?
The InChIKey is ZVUNTIMPQCQCAQ-VBUDNUALSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3/i23D2,24D2.
What are the key properties of (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate?
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate has a molecular weight of 430.71 g/mol, XLogP of 7.91, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate is sourced from PubChem (CID 169440171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).