4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

C18H24O — CID 5468522

IUPAC4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol
SMILESC=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
InChIInChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
InChIKeyLFYJSSARVMHQJB-QIXNEVBVSA-N
MW256.39 g/mol
LogP5.34
Rot. Bonds6

About 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol (PubChem CID 5468522) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol
PubChem CID5468522
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol
SMILESC=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
InChIInChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
InChIKeyLFYJSSARVMHQJB-QIXNEVBVSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol?
The IUPAC name of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol (CID 5468522) is 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol.
What is the SMILES notation for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol?
The canonical SMILES for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol is C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C.
What is the InChIKey of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol?
The InChIKey is LFYJSSARVMHQJB-QIXNEVBVSA-N. The full InChI is InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1.
What are the key properties of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol?
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol has a molecular weight of 256.39 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol is sourced from PubChem (CID 5468522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).