4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol

C26H42N4O3 — CID 137007156

IUPAC4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIInChI=1S/C26H42N4O3/c1-3-4-5-13-16-23(31)17-14-11-9-7-6-8-10-12-15-20-30-28-26(27-29-30)22-18-19-24(32)25(21-22)33-2/h11,14,18-19,21,23,31-32H,3-10,12-13,15-17,20H2,1-2H3/b14-11-/t23-/m1/s1
InChIKeySFWJFKOBLSHZGM-LKAWRWRFSA-N
MW458.65 g/mol
LogP6.06
Rot. Bonds18

About 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol

4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol (PubChem CID 137007156) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol
PubChem CID137007156
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIInChI=1S/C26H42N4O3/c1-3-4-5-13-16-23(31)17-14-11-9-7-6-8-10-12-15-20-30-28-26(27-29-30)22-18-19-24(32)25(21-22)33-2/h11,14,18-19,21,23,31-32H,3-10,12-13,15-17,20H2,1-2H3/b14-11-/t23-/m1/s1
InChIKeySFWJFKOBLSHZGM-LKAWRWRFSA-N
XLogP6.06
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol?
The IUPAC name of 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol (CID 137007156) is 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol is CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1.
What is the InChIKey of 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol?
The InChIKey is SFWJFKOBLSHZGM-LKAWRWRFSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-3-4-5-13-16-23(31)17-14-11-9-7-6-8-10-12-15-20-30-28-26(27-29-30)22-18-19-24(32)25(21-22)33-2/h11,14,18-19,21,23,31-32H,3-10,12-13,15-17,20H2,1-2H3/b14-11-/t23-/m1/s1.
What are the key properties of 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol?
4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol has a molecular weight of 458.65 g/mol, XLogP of 6.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol is sourced from PubChem (CID 137007156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).