5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate

C26H42O4 — CID 71102832

IUPAC5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(C)(C)C(CC(C)(C)C)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H42O4/c1-10-19(22(27)29-9)16-25(5,6)23(28)30-18-26(7,8)21(17-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21H,10,16-18H2,1-9H3
InChIKeyFXRBQUGPSMRHQT-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.39
Rot. Bonds10

About 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate

5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 71102832) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID71102832
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(C)(C)C(CC(C)(C)C)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H42O4/c1-10-19(22(27)29-9)16-25(5,6)23(28)30-18-26(7,8)21(17-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21H,10,16-18H2,1-9H3
InChIKeyFXRBQUGPSMRHQT-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate with MolForge

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Related Compounds

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 22090165
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 118200579
ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
CID 155769575
methyl (2S)-2-[(benzhydrylamino)methyl]butanoate
CID 171614012
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
CID 43786798
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300204
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate (CID 71102832) is 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCC(C)(C)C(CC(C)(C)C)c1ccccc1)C(=O)OC.
What is the InChIKey of 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is FXRBQUGPSMRHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-10-19(22(27)29-9)16-25(5,6)23(28)30-18-26(7,8)21(17-24(2,3)4)20-14-12-11-13-15-20/h11-15,19,21H,10,16-18H2,1-9H3.
What are the key properties of 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate?
5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 71102832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).