1,1,2,2,2-pentadeuterioethyl tridecanoate

C15H30O2 — CID 126456338

IUPAC1,1,2,2,2-pentadeuterioethyl tridecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3/i2D3,4D2
InChIKeyQJYYMNOTJXIOBP-PVGOWFQYSA-N
MW247.43 g/mol
LogP4.86
Rot. Bonds13

About 1,1,2,2,2-pentadeuterioethyl tridecanoate

1,1,2,2,2-pentadeuterioethyl tridecanoate (PubChem CID 126456338) has the molecular formula C15H30O2 and a molecular weight of 247.43 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl tridecanoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl tridecanoate
PubChem CID126456338
Molecular FormulaC15H30O2
Molecular Weight247.43 g/mol
Exact Mass247.26
IUPAC Name1,1,2,2,2-pentadeuterioethyl tridecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3/i2D3,4D2
InChIKeyQJYYMNOTJXIOBP-PVGOWFQYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.86
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

1,1,3,3,3-pentadeuteriopropyl hexadecanoate
CID 134817411
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
butyl 6,6,6-trideuteriohexanoate
CID 91748621
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
dinonyl decanedioate
CID 20075

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl tridecanoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl tridecanoate (CID 126456338) is 1,1,2,2,2-pentadeuterioethyl tridecanoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl tridecanoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl tridecanoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCC.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl tridecanoate?
The InChIKey is QJYYMNOTJXIOBP-PVGOWFQYSA-N. The full InChI is InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3/i2D3,4D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl tridecanoate?
1,1,2,2,2-pentadeuterioethyl tridecanoate has a molecular weight of 247.43 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl tridecanoate is sourced from PubChem (CID 126456338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).