[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate

C41H78O6 — CID 169438292

IUPAC[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3/i36D2,37D2,38D
InChIKeySMUUMIRCIBXLGI-QQRLDLFKSA-N
MW672.10 g/mol
LogP12.53
Rot. Bonds37

About [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate

[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate (PubChem CID 169438292) has the molecular formula C41H78O6 and a molecular weight of 672.10 g/mol. Its IUPAC name is [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate.

Molecular Properties

Compound Name[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate
PubChem CID169438292
Molecular FormulaC41H78O6
Molecular Weight672.10 g/mol
Exact Mass671.61
IUPAC Name[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3/i36D2,37D2,38D
InChIKeySMUUMIRCIBXLGI-QQRLDLFKSA-N
XLogP12.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.10
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate
CID 169441430
(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 169445277
[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
CID 173002983
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate
CID 121487928
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 5283481
[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
[1,1,2,3,3-pentadeuterio-2,3-di(hexadecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439136
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 131871089
azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 164516916
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
[(2R)-1,1,2,3,3-pentadeuterio-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptadecanoate
CID 146171596
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate?
The IUPAC name of [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate (CID 169438292) is [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate.
What is the SMILES notation for [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate?
The canonical SMILES for [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate is [2H]C([2H])(OC(=O)CCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate?
The InChIKey is SMUUMIRCIBXLGI-QQRLDLFKSA-N. The full InChI is InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3/i36D2,37D2,38D.
What are the key properties of [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate?
[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate has a molecular weight of 672.10 g/mol, XLogP of 12.53, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate is sourced from PubChem (CID 169438292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).