4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol

C21H34O2 — CID 59810678

IUPAC4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol
SMILESC[C@H](C/C=C/c1ccc(O)cc1)[C@@H](O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H34O2/c1-15(9-8-10-16-11-13-17(22)14-12-16)18(23)19(20(2,3)4)21(5,6)7/h8,10-15,18-19,22-23H,9H2,1-7H3/b10-8+/t15-,18-/m1/s1
InChIKeyZOHLDCYXIAIPDR-TZCIALRTSA-N
MW318.50 g/mol
LogP5.50
Rot. Bonds5

About 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol

4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol (PubChem CID 59810678) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol
PubChem CID59810678
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol
SMILESC[C@H](C/C=C/c1ccc(O)cc1)[C@@H](O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H34O2/c1-15(9-8-10-16-11-13-17(22)14-12-16)18(23)19(20(2,3)4)21(5,6)7/h8,10-15,18-19,22-23H,9H2,1-7H3/b10-8+/t15-,18-/m1/s1
InChIKeyZOHLDCYXIAIPDR-TZCIALRTSA-N
XLogP5.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol?
The IUPAC name of 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol (CID 59810678) is 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol.
What is the SMILES notation for 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol?
The canonical SMILES for 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol is C[C@H](C/C=C/c1ccc(O)cc1)[C@@H](O)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol?
The InChIKey is ZOHLDCYXIAIPDR-TZCIALRTSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(9-8-10-16-11-13-17(22)14-12-16)18(23)19(20(2,3)4)21(5,6)7/h8,10-15,18-19,22-23H,9H2,1-7H3/b10-8+/t15-,18-/m1/s1.
What are the key properties of 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol?
4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol has a molecular weight of 318.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,4R,5R)-6-tert-butyl-5-hydroxy-4,7,7-trimethyloct-1-enyl]phenol is sourced from PubChem (CID 59810678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).