5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol

C23H30O3 — CID 57272502

IUPAC5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol
SMILESCC(C)C(O)CCCCCc1cccc(C=Cc2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H30O3/c1-17(2)23(26)10-5-3-4-7-18-8-6-9-19(13-18)11-12-20-14-21(24)16-22(25)15-20/h6,8-9,11-17,23-26H,3-5,7,10H2,1-2H3
InChIKeyCQFSZZJTRREKMM-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.39
Rot. Bonds9

About 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol

5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol (PubChem CID 57272502) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol
PubChem CID57272502
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol
SMILESCC(C)C(O)CCCCCc1cccc(C=Cc2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H30O3/c1-17(2)23(26)10-5-3-4-7-18-8-6-9-19(13-18)11-12-20-14-21(24)16-22(25)15-20/h6,8-9,11-17,23-26H,3-5,7,10H2,1-2H3
InChIKeyCQFSZZJTRREKMM-UHFFFAOYSA-N
XLogP5.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
CID 57121444
2-methyl-7-phenylheptan-3-ol
CID 10976646
3-[(E)-2-[3-(7-hydroxy-7-methyloctyl)phenyl]ethenyl]phenol
CID 23439737
4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
CID 57119515
6-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]hexan-1-ol
CID 57095837
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
1-(3-methylundecyl)-3-nonadec-1-enylbenzene
CID 173180950
7-[3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]-2-methylheptan-2-ol
CID 23439974
3-(4-methylpentyl)benzaldehyde
CID 139685907
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270
5-[(E)-2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 44563802

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol (CID 57272502) is 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol is CC(C)C(O)CCCCCc1cccc(C=Cc2cc(O)cc(O)c2)c1.
What is the InChIKey of 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is CQFSZZJTRREKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-17(2)23(26)10-5-3-4-7-18-8-6-9-19(13-18)11-12-20-14-21(24)16-22(25)15-20/h6,8-9,11-17,23-26H,3-5,7,10H2,1-2H3.
What are the key properties of 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol?
5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 354.49 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 57272502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).