[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate

C21H40O5 — CID 93484834

IUPAC[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
SMILESC[C@@H](CC(=O)OCC(O)COC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H40O5/c1-15(11-20(3,4)5)9-18(23)25-13-17(22)14-26-19(24)10-16(2)12-21(6,7)8/h15-17,22H,9-14H2,1-8H3/t15-,16-/m0/s1
InChIKeyCWNHMBDYDBMCOC-HOTGVXAUSA-N
MW372.55 g/mol
LogP4.36
Rot. Bonds10

About [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate

[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate (PubChem CID 93484834) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
PubChem CID93484834
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
SMILESC[C@@H](CC(=O)OCC(O)COC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H40O5/c1-15(11-20(3,4)5)9-18(23)25-13-17(22)14-26-19(24)10-16(2)12-21(6,7)8/h15-17,22H,9-14H2,1-8H3/t15-,16-/m0/s1
InChIKeyCWNHMBDYDBMCOC-HOTGVXAUSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
2-hydroxypropyl 3,5,5-trimethylhexanoate;2-methyloxirane;3,5,5-trimethylhexanoic acid
CID 157170862
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3,5,5-trimethylhexanoate
CID 89103547
1,4-dioxo-1,4-bis(2,4,4-trimethylpentoxy)butane-2-sulfonic acid
CID 101087301
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
CID 22590221
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate?
The IUPAC name of [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate (CID 93484834) is [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate.
What is the SMILES notation for [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate?
The canonical SMILES for [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate is C[C@@H](CC(=O)OCC(O)COC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate?
The InChIKey is CWNHMBDYDBMCOC-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H40O5/c1-15(11-20(3,4)5)9-18(23)25-13-17(22)14-26-19(24)10-16(2)12-21(6,7)8/h15-17,22H,9-14H2,1-8H3/t15-,16-/m0/s1.
What are the key properties of [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate?
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate has a molecular weight of 372.55 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate is sourced from PubChem (CID 93484834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).