(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate

C37H72O5 — CID 169445277

IUPAC(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/i33D2,34D2,35D
InChIKeyONCLVQFEAFTXMN-WJZUKHFDSA-N
MW602.01 g/mol
LogP11.18
Rot. Bonds34

About (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate

(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate (PubChem CID 169445277) has the molecular formula C37H72O5 and a molecular weight of 602.01 g/mol. Its IUPAC name is (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
PubChem CID169445277
Molecular FormulaC37H72O5
Molecular Weight602.01 g/mol
Exact Mass601.57
IUPAC Name(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/i33D2,34D2,35D
InChIKeyONCLVQFEAFTXMN-WJZUKHFDSA-N
XLogP11.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-2,3-di(dodecanoyloxy)propyl] tetradecanoate
CID 169438292
[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
CID 169446535
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate
CID 121487928
[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
CID 173002983
[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
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
CID 71751309
(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate
CID 134817417
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
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
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The IUPAC name of (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate (CID 169445277) is (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The canonical SMILES for (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate is [2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The InChIKey is ONCLVQFEAFTXMN-WJZUKHFDSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/i33D2,34D2,35D.
What are the key properties of (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate has a molecular weight of 602.01 g/mol, XLogP of 11.18, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate is sourced from PubChem (CID 169445277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).