2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol

C20H32O2 — CID 6440454

IUPAC2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
SMILESCCCC/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
InChIInChI=1S/C20H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17(2)20(22)16-18/h6-7,15-16,21-22H,3-5,8-14H2,1-2H3/b7-6-
InChIKeyAAFWHAONVYRTMW-SREVYHEPSA-N
MW304.47 g/mol
LogP6.04
Rot. Bonds11

About 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol

2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol (PubChem CID 6440454) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
PubChem CID6440454
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
SMILESCCCC/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
InChIInChI=1S/C20H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17(2)20(22)16-18/h6-7,15-16,21-22H,3-5,8-14H2,1-2H3/b7-6-
InChIKeyAAFWHAONVYRTMW-SREVYHEPSA-N
XLogP6.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol (CID 6440454) is 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol is CCCC/C=C\CCCCCCCc1cc(O)c(C)c(O)c1.
What is the InChIKey of 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol?
The InChIKey is AAFWHAONVYRTMW-SREVYHEPSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17(2)20(22)16-18/h6-7,15-16,21-22H,3-5,8-14H2,1-2H3/b7-6-.
What are the key properties of 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol?
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol has a molecular weight of 304.47 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol is sourced from PubChem (CID 6440454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).