2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol

C23H28O2 — CID 54592214

IUPAC2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCC)c(CC=C)c2)c1
InChIInChI=1S/C23H28O2/c1-4-7-8-15-25-23-14-12-19(17-20(23)10-6-3)21-16-18(9-5-2)11-13-22(21)24/h5-6,11-14,16-17,24H,2-4,7-10,15H2,1H3
InChIKeyWIQKQADUKUIMKN-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.09
Rot. Bonds10

About 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol

2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 54592214) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID54592214
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCCC)c(CC=C)c2)c1
InChIInChI=1S/C23H28O2/c1-4-7-8-15-25-23-14-12-19(17-20(23)10-6-3)21-16-18(9-5-2)11-13-22(21)24/h5-6,11-14,16-17,24H,2-4,7-10,15H2,1H3
InChIKeyWIQKQADUKUIMKN-UHFFFAOYSA-N
XLogP6.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.09
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 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 54592214) is 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2ccc(OCCCCC)c(CC=C)c2)c1.
What is the InChIKey of 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is WIQKQADUKUIMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-4-7-8-15-25-23-14-12-19(17-20(23)10-6-3)21-16-18(9-5-2)11-13-22(21)24/h5-6,11-14,16-17,24H,2-4,7-10,15H2,1H3.
What are the key properties of 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 336.48 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 54592214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).