4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol

C22H28O3 — CID 57119515

IUPAC4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)(O)CCCCCc1cccc(C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C22H28O3/c1-22(2,25)14-5-3-4-7-17-8-6-9-18(15-17)10-11-19-12-13-20(23)21(24)16-19/h6,8-13,15-16,23-25H,3-5,7,14H2,1-2H3
InChIKeyYNCZHCPTGVFDFC-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.14
Rot. Bonds8

About 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol

4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol (PubChem CID 57119515) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
PubChem CID57119515
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)(O)CCCCCc1cccc(C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C22H28O3/c1-22(2,25)14-5-3-4-7-17-8-6-9-18(15-17)10-11-19-12-13-20(23)21(24)16-19/h6,8-13,15-16,23-25H,3-5,7,14H2,1-2H3
InChIKeyYNCZHCPTGVFDFC-UHFFFAOYSA-N
XLogP5.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-[3-(7-hydroxy-7-methyloctyl)phenyl]ethenyl]phenol
CID 23439737
7-[3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]-2-methylheptan-2-ol
CID 23439974
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethenyl]phenyl]-2-methylheptan-2-ol
CID 57167140
2-methyl-8-(3-methylphenyl)octan-2-ol
CID 143822225
2-methyl-6-[4-(2-phenylethenyl)phenyl]hexan-2-ol
CID 57130205
7-[3-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024363
7-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024325
2-methyl-6-phenylhexan-2-ol
CID 12716611
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
5-[2-[3-(6-hydroxy-7-methyloctyl)phenyl]ethenyl]benzene-1,3-diol
CID 57272502

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol (CID 57119515) is 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol is CC(C)(O)CCCCCc1cccc(C=Cc2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol?
The InChIKey is YNCZHCPTGVFDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-22(2,25)14-5-3-4-7-17-8-6-9-18(15-17)10-11-19-12-13-20(23)21(24)16-19/h6,8-13,15-16,23-25H,3-5,7,14H2,1-2H3.
What are the key properties of 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol?
4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol has a molecular weight of 340.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(6-hydroxy-6-methylheptyl)phenyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 57119515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).