6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate

C30H54O10 — CID 59105487

IUPAC6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate
SMILESCC(C)(CCCCCC(=O)OCCCCCCOC(=O)CC(C)(C)OC(=O)CCCCCO)OC(=O)CCCO
InChIInChI=1S/C30H54O10/c1-29(2,39-27(35)18-15-21-32)19-11-7-9-16-25(33)37-22-13-5-6-14-23-38-28(36)24-30(3,4)40-26(34)17-10-8-12-20-31/h31-32H,5-24H2,1-4H3
InChIKeySMAJJLIXGQHUMF-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.94
Rot. Bonds25

About 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate

6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate (PubChem CID 59105487) has the molecular formula C30H54O10 and a molecular weight of 574.75 g/mol. Its IUPAC name is 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate.

Molecular Properties

Compound Name6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate
PubChem CID59105487
Molecular FormulaC30H54O10
Molecular Weight574.75 g/mol
Exact Mass574.37
IUPAC Name6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate
SMILESCC(C)(CCCCCC(=O)OCCCCCCOC(=O)CC(C)(C)OC(=O)CCCCCO)OC(=O)CCCO
InChIInChI=1S/C30H54O10/c1-29(2,39-27(35)18-15-21-32)19-11-7-9-16-25(33)37-22-13-5-6-14-23-38-28(36)24-30(3,4)40-26(34)17-10-8-12-20-31/h31-32H,5-24H2,1-4H3
InChIKeySMAJJLIXGQHUMF-UHFFFAOYSA-N
XLogP4.94
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
CID 154973162
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
12-hydroxydodecyl icosanoate
CID 170849788
9-hydroxynonyl nonanoate
CID 171474972

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate?
The IUPAC name of 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate (CID 59105487) is 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate.
What is the SMILES notation for 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate?
The canonical SMILES for 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate is CC(C)(CCCCCC(=O)OCCCCCCOC(=O)CC(C)(C)OC(=O)CCCCCO)OC(=O)CCCO.
What is the InChIKey of 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate?
The InChIKey is SMAJJLIXGQHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O10/c1-29(2,39-27(35)18-15-21-32)19-11-7-9-16-25(33)37-22-13-5-6-14-23-38-28(36)24-30(3,4)40-26(34)17-10-8-12-20-31/h31-32H,5-24H2,1-4H3.
What are the key properties of 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate?
6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate has a molecular weight of 574.75 g/mol, XLogP of 4.94, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate is sourced from PubChem (CID 59105487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).