4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol

C22H35BrO2 — CID 10093030

IUPAC4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
SMILESCCCC/C=C/CCCCCCCCCc1cc(O)cc(OC)c1Br
InChIInChI=1S/C22H35BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(24)18-21(25-2)22(19)23/h6-7,17-18,24H,3-5,8-16H2,1-2H3/b7-6+
InChIKeyIKJIMKWNSBFQDM-VOTSOKGWSA-N
MW411.42 g/mol
LogP7.57
Rot. Bonds14

About 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol

4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol (PubChem CID 10093030) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol.

Molecular Properties

Compound Name4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
PubChem CID10093030
Molecular FormulaC22H35BrO2
Molecular Weight411.42 g/mol
Exact Mass410.18
IUPAC Name4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
SMILESCCCC/C=C/CCCCCCCCCc1cc(O)cc(OC)c1Br
InChIInChI=1S/C22H35BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(24)18-21(25-2)22(19)23/h6-7,17-18,24H,3-5,8-16H2,1-2H3/b7-6+
InChIKeyIKJIMKWNSBFQDM-VOTSOKGWSA-N
XLogP7.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 57.57
H-Bond Donors ≤ 51
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 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol?
The IUPAC name of 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol (CID 10093030) is 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol.
What is the SMILES notation for 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol?
The canonical SMILES for 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol is CCCC/C=C/CCCCCCCCCc1cc(O)cc(OC)c1Br.
What is the InChIKey of 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol?
The InChIKey is IKJIMKWNSBFQDM-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H35BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(24)18-21(25-2)22(19)23/h6-7,17-18,24H,3-5,8-16H2,1-2H3/b7-6+.
What are the key properties of 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol?
4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol has a molecular weight of 411.42 g/mol, XLogP of 7.57, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol is sourced from PubChem (CID 10093030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).