4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol

C18H24O2 — CID 56833075

IUPAC4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
SMILESC=C[C@@](C)(/C=C/c1ccc(O)c(O)c1)CCC=C(C)C
InChIInChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
InChIKeyZHKCOGVKHHAUBK-NCUBBLFSSA-N
MW272.39 g/mol
LogP5.05
Rot. Bonds6

About 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol (PubChem CID 56833075) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
PubChem CID56833075
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
SMILESC=C[C@@](C)(/C=C/c1ccc(O)c(O)c1)CCC=C(C)C
InChIInChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
InChIKeyZHKCOGVKHHAUBK-NCUBBLFSSA-N
XLogP5.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 122497079
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
N-[4-[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]butyl]decan-1-amine
CID 170060237
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 1H-indole-2-carboxylate
CID 166626466
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol
CID 102235179
1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole
CID 166627864
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
4-[(3S,6R)-3-ethenyl-6-hydroxy-3,7-dimethylocta-1,7-dienyl]phenol
CID 162952972
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole
CID 166629220
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 2-methoxy-6-pentadecylbenzoate
CID 59154458

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol?
The IUPAC name of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol (CID 56833075) is 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol is C=C[C@@](C)(/C=C/c1ccc(O)c(O)c1)CCC=C(C)C.
What is the InChIKey of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol?
The InChIKey is ZHKCOGVKHHAUBK-NCUBBLFSSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1.
What are the key properties of 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol?
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol has a molecular weight of 272.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol is sourced from PubChem (CID 56833075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).