2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol

C13H16O — CID 13493591

IUPAC2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol
SMILESC=C/C=C/Cc1cc(O)c(C)cc1C
InChIInChI=1S/C13H16O/c1-4-5-6-7-12-9-13(14)11(3)8-10(12)2/h4-6,8-9,14H,1,7H2,2-3H3/b6-5+
InChIKeyUBUXMXAEWNFFTL-AATRIKPKSA-N
MW188.27 g/mol
LogP3.29
Rot. Bonds3

About 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol

2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol (PubChem CID 13493591) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol
PubChem CID13493591
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol
SMILESC=C/C=C/Cc1cc(O)c(C)cc1C
InChIInChI=1S/C13H16O/c1-4-5-6-7-12-9-13(14)11(3)8-10(12)2/h4-6,8-9,14H,1,7H2,2-3H3/b6-5+
InChIKeyUBUXMXAEWNFFTL-AATRIKPKSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol?
The IUPAC name of 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol (CID 13493591) is 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol.
What is the SMILES notation for 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol?
The canonical SMILES for 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol is C=C/C=C/Cc1cc(O)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol?
The InChIKey is UBUXMXAEWNFFTL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O/c1-4-5-6-7-12-9-13(14)11(3)8-10(12)2/h4-6,8-9,14H,1,7H2,2-3H3/b6-5+.
What are the key properties of 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol?
2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol has a molecular weight of 188.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2E)-penta-2,4-dienyl]phenol is sourced from PubChem (CID 13493591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).