2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C50H86O12 — CID 90963766

IUPAC2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCC.CC.CCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC)C(=O)OC1CCOC1=O.CCCCCOC(=O)C(C)(C)CC(CC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H42O8.C21H32O4.2C2H6/c1-8-11-12-14-32-20(27)23(4,5)16-25(7,17-24(6,9-2)21(28)30-10-3)22(29)33-18-13-15-31-19(18)26;1-5-7-8-13-25-20(24)21(3,4)15-17(6-2)18-11-9-16(10-12-18)14-19(22)23;2*1-2/h18H,8-17H2,1-7H3;9-12,17H,5-8,13-15H2,1-4H3,(H,22,23);2*1-2H3
InChIKeyJOCKQNISMWKQIH-UHFFFAOYSA-N
MW879.23 g/mol
LogP11.38
Rot. Bonds25

About 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 90963766) has the molecular formula C50H86O12 and a molecular weight of 879.23 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID90963766
Molecular FormulaC50H86O12
Molecular Weight879.23 g/mol
Exact Mass878.61
IUPAC Name2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCC.CC.CCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC)C(=O)OC1CCOC1=O.CCCCCOC(=O)C(C)(C)CC(CC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H42O8.C21H32O4.2C2H6/c1-8-11-12-14-32-20(27)23(4,5)16-25(7,17-24(6,9-2)21(28)30-10-3)22(29)33-18-13-15-31-19(18)26;1-5-7-8-13-25-20(24)21(3,4)15-17(6-2)18-11-9-16(10-12-18)14-19(22)23;2*1-2/h18H,8-17H2,1-7H3;9-12,17H,5-8,13-15H2,1-4H3,(H,22,23);2*1-2H3
InChIKeyJOCKQNISMWKQIH-UHFFFAOYSA-N
XLogP11.38
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.23
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

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3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 90963766) is 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CC.CC.CCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC)C(=O)OC1CCOC1=O.CCCCCOC(=O)C(C)(C)CC(CC)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is JOCKQNISMWKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O8.C21H32O4.2C2H6/c1-8-11-12-14-32-20(27)23(4,5)16-25(7,17-24(6,9-2)21(28)30-10-3)22(29)33-18-13-15-31-19(18)26;1-5-7-8-13-25-20(24)21(3,4)15-17(6-2)18-11-9-16(10-12-18)14-19(22)23;2*1-2/h18H,8-17H2,1-7H3;9-12,17H,5-8,13-15H2,1-4H3,(H,22,23);2*1-2H3.
What are the key properties of 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 879.23 g/mol, XLogP of 11.38, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-6-oxo-6-pentoxyhexan-3-yl)phenyl]acetic acid;ethane;5-O-ethyl 3-O-(2-oxooxolan-3-yl) 1-O-pentyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 90963766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).