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

C23H28O3 — CID 57121444

IUPAC5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
SMILESCC(C)C(O)CCCC=Cc1cccc(C=Cc2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H28O3/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/h4,6-9,11-17,23-26H,3,5,10H2,1-2H3
InChIKeyPSDGCTCPUYVNCY-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.47
Rot. Bonds8

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

5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol (PubChem CID 57121444) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
PubChem CID57121444
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
SMILESCC(C)C(O)CCCC=Cc1cccc(C=Cc2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H28O3/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/h4,6-9,11-17,23-26H,3,5,10H2,1-2H3
InChIKeyPSDGCTCPUYVNCY-UHFFFAOYSA-N
XLogP5.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.47
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-methyloctyl)phenyl]ethenyl]benzene-1,3-diol
CID 57272502
7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol
CID 57101221
3-[(E)-hex-1-enyl]phenol
CID 121007177
(E)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
CID 122659985
ethane;(E,2R)-6-(3-methylphenyl)hex-5-en-2-ol
CID 143867256
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
1-[3-(6-hydroxyiminohex-1-enyl)phenyl]hexan-1-ol
CID 173326624
3-[(1E,4E)-pentadeca-1,4-dienyl]phenol
CID 101292637
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol (CID 57121444) is 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol is CC(C)C(O)CCCC=Cc1cccc(C=Cc2cc(O)cc(O)c2)c1.
What is the InChIKey of 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is PSDGCTCPUYVNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/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/h4,6-9,11-17,23-26H,3,5,10H2,1-2H3.
What are the key properties of 5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol?
5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 352.47 g/mol, XLogP of 5.47, 8 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-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 57121444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).