(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol

C32H58O2 — CID 134544188

IUPAC(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol
SMILESC=CC(C)(O)CC/C=C(\C)CCC(C(CC/C(C)=C/CCC(C)(O)C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H58O2/c1-13-31(11,33)23-15-17-25(3)19-21-27(29(5,6)7)28(30(8,9)10)22-20-26(4)18-16-24-32(12,34)14-2/h13-14,17-18,27-28,33-34H,1-2,15-16,19-24H2,3-12H3/b25-17+,26-18+
InChIKeyCNGFSBAJHDUTMX-RPCRKUJJSA-N
MW474.81 g/mol
LogP9.20
Rot. Bonds15

About (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol

(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol (PubChem CID 134544188) has the molecular formula C32H58O2 and a molecular weight of 474.81 g/mol. Its IUPAC name is (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol.

Molecular Properties

Compound Name(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol
PubChem CID134544188
Molecular FormulaC32H58O2
Molecular Weight474.81 g/mol
Exact Mass474.44
IUPAC Name(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol
SMILESC=CC(C)(O)CC/C=C(\C)CCC(C(CC/C(C)=C/CCC(C)(O)C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H58O2/c1-13-31(11,33)23-15-17-25(3)19-21-27(29(5,6)7)28(30(8,9)10)22-20-26(4)18-16-24-32(12,34)14-2/h13-14,17-18,27-28,33-34H,1-2,15-16,19-24H2,3-12H3/b25-17+,26-18+
InChIKeyCNGFSBAJHDUTMX-RPCRKUJJSA-N
XLogP9.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol?
The IUPAC name of (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol (CID 134544188) is (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol.
What is the SMILES notation for (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol?
The canonical SMILES for (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol is C=CC(C)(O)CC/C=C(\C)CCC(C(CC/C(C)=C/CCC(C)(O)C=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol?
The InChIKey is CNGFSBAJHDUTMX-RPCRKUJJSA-N. The full InChI is InChI=1S/C32H58O2/c1-13-31(11,33)23-15-17-25(3)19-21-27(29(5,6)7)28(30(8,9)10)22-20-26(4)18-16-24-32(12,34)14-2/h13-14,17-18,27-28,33-34H,1-2,15-16,19-24H2,3-12H3/b25-17+,26-18+.
What are the key properties of (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol?
(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol has a molecular weight of 474.81 g/mol, XLogP of 9.20, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol is sourced from PubChem (CID 134544188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).