2-hexadec-5-enyl-3-methylbenzene-1,4-diol

C23H38O2 — CID 67637176

IUPAC2-hexadec-5-enyl-3-methylbenzene-1,4-diol
SMILESCCCCCCCCCCC=CCCCCc1c(O)ccc(O)c1C
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(2)22(24)18-19-23(21)25/h12-13,18-19,24-25H,3-11,14-17H2,1-2H3
InChIKeyFMARUPPESZBODL-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.21
Rot. Bonds14

About 2-hexadec-5-enyl-3-methylbenzene-1,4-diol

2-hexadec-5-enyl-3-methylbenzene-1,4-diol (PubChem CID 67637176) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-hexadec-5-enyl-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-hexadec-5-enyl-3-methylbenzene-1,4-diol
PubChem CID67637176
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-hexadec-5-enyl-3-methylbenzene-1,4-diol
SMILESCCCCCCCCCCC=CCCCCc1c(O)ccc(O)c1C
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(2)22(24)18-19-23(21)25/h12-13,18-19,24-25H,3-11,14-17H2,1-2H3
InChIKeyFMARUPPESZBODL-UHFFFAOYSA-N
XLogP7.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2,3-dihexylbenzene-1,4-diol
CID 69329716
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
2-methyl-3-pentadec-1-enylphenol
CID 69052424
2-pentylbenzene-1,3-diol
CID 15007741
3,4-diheptyl-2-hexylphenol
CID 66866250
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
2-heptyl-4-methyl-3-propylphenol
CID 66865859

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-5-enyl-3-methylbenzene-1,4-diol?
The IUPAC name of 2-hexadec-5-enyl-3-methylbenzene-1,4-diol (CID 67637176) is 2-hexadec-5-enyl-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-hexadec-5-enyl-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-hexadec-5-enyl-3-methylbenzene-1,4-diol is CCCCCCCCCCC=CCCCCc1c(O)ccc(O)c1C.
What is the InChIKey of 2-hexadec-5-enyl-3-methylbenzene-1,4-diol?
The InChIKey is FMARUPPESZBODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(2)22(24)18-19-23(21)25/h12-13,18-19,24-25H,3-11,14-17H2,1-2H3.
What are the key properties of 2-hexadec-5-enyl-3-methylbenzene-1,4-diol?
2-hexadec-5-enyl-3-methylbenzene-1,4-diol has a molecular weight of 346.56 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-5-enyl-3-methylbenzene-1,4-diol is sourced from PubChem (CID 67637176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).