1,1,3,3,3-pentadeuteriopropyl hexadecanoate

C19H38O2 — CID 134817411

IUPAC1,1,3,3,3-pentadeuteriopropyl hexadecanoate
SMILES[2H]C([2H])([2H])CC([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3/i2D3,18D2
InChIKeyBEKZXQKGTDVSKX-SOLXYQLMSA-N
MW303.54 g/mol
LogP6.42
Rot. Bonds17

About 1,1,3,3,3-pentadeuteriopropyl hexadecanoate

1,1,3,3,3-pentadeuteriopropyl hexadecanoate (PubChem CID 134817411) has the molecular formula C19H38O2 and a molecular weight of 303.54 g/mol. Its IUPAC name is 1,1,3,3,3-pentadeuteriopropyl hexadecanoate.

Molecular Properties

Compound Name1,1,3,3,3-pentadeuteriopropyl hexadecanoate
PubChem CID134817411
Molecular FormulaC19H38O2
Molecular Weight303.54 g/mol
Exact Mass303.32
IUPAC Name1,1,3,3,3-pentadeuteriopropyl hexadecanoate
SMILES[2H]C([2H])([2H])CC([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3/i2D3,18D2
InChIKeyBEKZXQKGTDVSKX-SOLXYQLMSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.54
LogP ≤ 56.42
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

(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
1,1,2,2,2-pentadeuterioethyl tridecanoate
CID 126456338
butyl 6,6,6-trideuteriohexanoate
CID 91748621
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentakis(ethyl octanoate);hexane
CID 173194775
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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentadeuteriopropyl hexadecanoate?
The IUPAC name of 1,1,3,3,3-pentadeuteriopropyl hexadecanoate (CID 134817411) is 1,1,3,3,3-pentadeuteriopropyl hexadecanoate.
What is the SMILES notation for 1,1,3,3,3-pentadeuteriopropyl hexadecanoate?
The canonical SMILES for 1,1,3,3,3-pentadeuteriopropyl hexadecanoate is [2H]C([2H])([2H])CC([2H])([2H])OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1,1,3,3,3-pentadeuteriopropyl hexadecanoate?
The InChIKey is BEKZXQKGTDVSKX-SOLXYQLMSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3/i2D3,18D2.
What are the key properties of 1,1,3,3,3-pentadeuteriopropyl hexadecanoate?
1,1,3,3,3-pentadeuteriopropyl hexadecanoate has a molecular weight of 303.54 g/mol, XLogP of 6.42, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentadeuteriopropyl hexadecanoate is sourced from PubChem (CID 134817411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).