(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate

C17H32O5 — CID 169441430

IUPAC(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCC)C([2H])([2H])OC(=O)CCCCCC
InChIInChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/i13D2,14D2,15D
InChIKeyLUQFGNDRPGBWIS-UHHSBYFWSA-N
MW321.47 g/mol
LogP3.37
Rot. Bonds14

About (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate

(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate (PubChem CID 169441430) has the molecular formula C17H32O5 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate.

Molecular Properties

Compound Name(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate
PubChem CID169441430
Molecular FormulaC17H32O5
Molecular Weight321.47 g/mol
Exact Mass321.26
IUPAC Name(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCC)C([2H])([2H])OC(=O)CCCCCC
InChIInChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/i13D2,14D2,15D
InChIKeyLUQFGNDRPGBWIS-UHHSBYFWSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.37
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-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 169445277
[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-2-heptanoyloxy-3-hydroxypropyl) heptanoate?
The IUPAC name of (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate (CID 169441430) is (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate.
What is the SMILES notation for (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate?
The canonical SMILES for (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate is [2H]C([2H])(O)C([2H])(OC(=O)CCCCCC)C([2H])([2H])OC(=O)CCCCCC.
What is the InChIKey of (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate?
The InChIKey is LUQFGNDRPGBWIS-UHHSBYFWSA-N. The full InChI is InChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/i13D2,14D2,15D.
What are the key properties of (1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate?
(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate has a molecular weight of 321.47 g/mol, XLogP of 3.37, 14 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-2-heptanoyloxy-3-hydroxypropyl) heptanoate is sourced from PubChem (CID 169441430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).