bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate

C36H38O — CID 174815878

IUPACbis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
SMILESC=CCc1ccc(-c2ccc(CC=C)cc2)cc1.C=CCc1ccc(-c2ccc(CC=C)cc2)cc1.O
InChIInChI=1S/2C18H18.H2O/c2*1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;/h2*3-4,7-14H,1-2,5-6H2;1H2
InChIKeyASUNWMXIMAGHDQ-UHFFFAOYSA-N
MW486.70 g/mol
LogP8.80
Rot. Bonds10

About bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate

bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate (PubChem CID 174815878) has the molecular formula C36H38O and a molecular weight of 486.70 g/mol. Its IUPAC name is bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate.

Molecular Properties

Compound Namebis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
PubChem CID174815878
Molecular FormulaC36H38O
Molecular Weight486.70 g/mol
Exact Mass486.29
IUPAC Namebis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
SMILESC=CCc1ccc(-c2ccc(CC=C)cc2)cc1.C=CCc1ccc(-c2ccc(CC=C)cc2)cc1.O
InChIInChI=1S/2C18H18.H2O/c2*1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;/h2*3-4,7-14H,1-2,5-6H2;1H2
InChIKeyASUNWMXIMAGHDQ-UHFFFAOYSA-N
XLogP8.80
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate?
The IUPAC name of bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate (CID 174815878) is bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate.
What is the SMILES notation for bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate?
The canonical SMILES for bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate is C=CCc1ccc(-c2ccc(CC=C)cc2)cc1.C=CCc1ccc(-c2ccc(CC=C)cc2)cc1.O.
What is the InChIKey of bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate?
The InChIKey is ASUNWMXIMAGHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18.H2O/c2*1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;/h2*3-4,7-14H,1-2,5-6H2;1H2.
What are the key properties of bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate?
bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate has a molecular weight of 486.70 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate is sourced from PubChem (CID 174815878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).