2-undecanoyloxyhexyl undecanoate

C28H54O4 — CID 71464932

IUPAC2-undecanoyloxyhexyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC(CCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-12-14-16-18-20-23-27(29)31-25-26(22-9-6-3)32-28(30)24-21-19-17-15-13-11-8-5-2/h26H,4-25H2,1-3H3
InChIKeyDQTWKTYLLGYJMV-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds24

About 2-undecanoyloxyhexyl undecanoate

2-undecanoyloxyhexyl undecanoate (PubChem CID 71464932) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 2-undecanoyloxyhexyl undecanoate.

Molecular Properties

Compound Name2-undecanoyloxyhexyl undecanoate
PubChem CID71464932
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name2-undecanoyloxyhexyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC(CCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-12-14-16-18-20-23-27(29)31-25-26(22-9-6-3)32-28(30)24-21-19-17-15-13-11-8-5-2/h26H,4-25H2,1-3H3
InChIKeyDQTWKTYLLGYJMV-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255
(2-docosanoyloxy-3-octadecanoyloxypropyl) heptacosanoate
CID 165203844
1,3-di(octadecanoyloxy)propan-2-yl docosanoate
CID 131755825
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773713
(3-octadecanoyloxy-2-tricosanoyloxypropyl) dotriacontanoate
CID 165192705
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520

Frequently Asked Questions

What is the IUPAC name of 2-undecanoyloxyhexyl undecanoate?
The IUPAC name of 2-undecanoyloxyhexyl undecanoate (CID 71464932) is 2-undecanoyloxyhexyl undecanoate.
What is the SMILES notation for 2-undecanoyloxyhexyl undecanoate?
The canonical SMILES for 2-undecanoyloxyhexyl undecanoate is CCCCCCCCCCC(=O)OCC(CCCC)OC(=O)CCCCCCCCCC.
What is the InChIKey of 2-undecanoyloxyhexyl undecanoate?
The InChIKey is DQTWKTYLLGYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-10-12-14-16-18-20-23-27(29)31-25-26(22-9-6-3)32-28(30)24-21-19-17-15-13-11-8-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 2-undecanoyloxyhexyl undecanoate?
2-undecanoyloxyhexyl undecanoate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecanoyloxyhexyl undecanoate is sourced from PubChem (CID 71464932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).