[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate

C32H62O7 — CID 154973162

IUPAC[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
SMILESCC(C)(O)CCCCOC(C)(C)CCCCC(C)(C)OC(=O)CCCCCC(C)(C)OC(=O)CCCCCO
InChIInChI=1S/C32H62O7/c1-29(2,36)21-16-18-26-37-30(3,4)22-14-15-24-32(7,8)39-27(34)19-11-9-13-23-31(5,6)38-28(35)20-12-10-17-25-33/h33,36H,9-26H2,1-8H3
InChIKeyQXRCEWXWFBNNAM-UHFFFAOYSA-N
MW558.84 g/mol
LogP7.43
Rot. Bonds24

About [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate

[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate (PubChem CID 154973162) has the molecular formula C32H62O7 and a molecular weight of 558.84 g/mol. Its IUPAC name is [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate.

Molecular Properties

Compound Name[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
PubChem CID154973162
Molecular FormulaC32H62O7
Molecular Weight558.84 g/mol
Exact Mass558.45
IUPAC Name[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
SMILESCC(C)(O)CCCCOC(C)(C)CCCCC(C)(C)OC(=O)CCCCCC(C)(C)OC(=O)CCCCCO
InChIInChI=1S/C32H62O7/c1-29(2,36)21-16-18-26-37-30(3,4)22-14-15-24-32(7,8)39-27(34)19-11-9-13-23-31(5,6)38-28(35)20-12-10-17-25-33/h33,36H,9-26H2,1-8H3
InChIKeyQXRCEWXWFBNNAM-UHFFFAOYSA-N
XLogP7.43
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate with MolForge

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Related Compounds

(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
6-[3-(6-hydroxyhexanoyloxy)-3-methylbutanoyl]oxyhexyl 7-(4-hydroxybutanoyloxy)-7-methyloctanoate
CID 59105487
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
CID 129212226
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
CID 139322734
[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
6-(7-hydroxy-2-methylheptan-2-yl)oxy-6-methylheptan-1-ol
CID 142777284
6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
CID 88746025
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543

Frequently Asked Questions

What is the IUPAC name of [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate?
The IUPAC name of [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate (CID 154973162) is [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate.
What is the SMILES notation for [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate?
The canonical SMILES for [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate is CC(C)(O)CCCCOC(C)(C)CCCCC(C)(C)OC(=O)CCCCCC(C)(C)OC(=O)CCCCCO.
What is the InChIKey of [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate?
The InChIKey is QXRCEWXWFBNNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O7/c1-29(2,36)21-16-18-26-37-30(3,4)22-14-15-24-32(7,8)39-27(34)19-11-9-13-23-31(5,6)38-28(35)20-12-10-17-25-33/h33,36H,9-26H2,1-8H3.
What are the key properties of [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate?
[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate has a molecular weight of 558.84 g/mol, XLogP of 7.43, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate is sourced from PubChem (CID 154973162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).