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

C22H26O2 — CID 127047329

IUPAC2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1
InChIInChI=1S/C22H26O2/c1-4-7-14-24-22-13-11-18(16-19(22)9-6-3)20-15-17(8-5-2)10-12-21(20)23/h5-6,10-13,15-16,23H,2-4,7-9,14H2,1H3
InChIKeyVKMGZUWZQPKSFY-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.70
Rot. Bonds9

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

2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 127047329) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID127047329
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1
InChIInChI=1S/C22H26O2/c1-4-7-14-24-22-13-11-18(16-19(22)9-6-3)20-15-17(8-5-2)10-12-21(20)23/h5-6,10-13,15-16,23H,2-4,7-9,14H2,1H3
InChIKeyVKMGZUWZQPKSFY-UHFFFAOYSA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.70
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-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 127047329) is 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1.
What is the InChIKey of 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is VKMGZUWZQPKSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-7-14-24-22-13-11-18(16-19(22)9-6-3)20-15-17(8-5-2)10-12-21(20)23/h5-6,10-13,15-16,23H,2-4,7-9,14H2,1H3.
What are the key properties of 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 322.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 127047329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).