2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol

C26H42N4O2 — CID 137007155

IUPAC2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol
SMILESCCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIInChI=1S/C26H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-28-26(27-29-30)23-19-20-24(31)25(22-23)32-2/h10-11,19-20,22,31H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyQVOMUSOMIBQOAC-KHPPLWFESA-N
MW442.65 g/mol
LogP7.09
Rot. Bonds18

About 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol

2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol (PubChem CID 137007155) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol
PubChem CID137007155
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol
SMILESCCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIInChI=1S/C26H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-28-26(27-29-30)23-19-20-24(31)25(22-23)32-2/h10-11,19-20,22,31H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyQVOMUSOMIBQOAC-KHPPLWFESA-N
XLogP7.09
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol?
The IUPAC name of 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol (CID 137007155) is 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol?
The canonical SMILES for 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol is CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1.
What is the InChIKey of 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol?
The InChIKey is QVOMUSOMIBQOAC-KHPPLWFESA-N. The full InChI is InChI=1S/C26H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-28-26(27-29-30)23-19-20-24(31)25(22-23)32-2/h10-11,19-20,22,31H,3-9,12-18,21H2,1-2H3/b11-10-.
What are the key properties of 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol?
2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol has a molecular weight of 442.65 g/mol, XLogP of 7.09, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol is sourced from PubChem (CID 137007155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).