2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane

C32H54O7 — CID 158354256

IUPAC2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C30H48O7.C2H6/c1-20(16-29(3,4)5)14-15-23(21(2)17-30(6,7)8)27(33)36-18-22(31)19-37-28(34)25-13-11-10-12-24(25)26(32)35-9;1-2/h10-13,20-23,31H,14-19H2,1-9H3;1-2H3
InChIKeyGSRLXLZSJCQZRH-UHFFFAOYSA-N
MW550.78 g/mol
LogP7.10
Rot. Bonds13

About 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane

2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane (PubChem CID 158354256) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Name2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
PubChem CID158354256
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C30H48O7.C2H6/c1-20(16-29(3,4)5)14-15-23(21(2)17-30(6,7)8)27(33)36-18-22(31)19-37-28(34)25-13-11-10-12-24(25)26(32)35-9;1-2/h10-13,20-23,31H,14-19H2,1-9H3;1-2H3
InChIKeyGSRLXLZSJCQZRH-UHFFFAOYSA-N
XLogP7.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane with MolForge

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Related Compounds

CID 6380648
CID 6380648
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
ethyl 2-(3,5,5-trimethylhexanoyl)benzoate
CID 146010305
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
CID 54011949
[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(2-methylheptan-2-yl)phenyl]propan-2-yl]-2-(2-methylhexan-2-yl)phenoxy]-2-hydroxypropyl] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 146321369
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834

Frequently Asked Questions

What is the IUPAC name of 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane?
The IUPAC name of 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane (CID 158354256) is 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane.
What is the SMILES notation for 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane?
The canonical SMILES for 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane is CC.COC(=O)c1ccccc1C(=O)OCC(O)COC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C.
What is the InChIKey of 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane?
The InChIKey is GSRLXLZSJCQZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O7.C2H6/c1-20(16-29(3,4)5)14-15-23(21(2)17-30(6,7)8)27(33)36-18-22(31)19-37-28(34)25-13-11-10-12-24(25)26(32)35-9;1-2/h10-13,20-23,31H,14-19H2,1-9H3;1-2H3.
What are the key properties of 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane?
2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane has a molecular weight of 550.78 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane is sourced from PubChem (CID 158354256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).