benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate

C21H24O3 — CID 11023790

IUPACbenzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate
SMILESC/C(CC(C)C)=C(\OC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O3/c1-16(2)14-17(3)20(19-12-8-5-9-13-19)24-21(22)23-15-18-10-6-4-7-11-18/h4-13,16H,14-15H2,1-3H3/b20-17+
InChIKeyKPZIJIARYSFVEP-LVZFUZTISA-N
MW324.42 g/mol
LogP5.82
Rot. Bonds6

About benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate

benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate (PubChem CID 11023790) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate.

Molecular Properties

Compound Namebenzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate
PubChem CID11023790
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namebenzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate
SMILESC/C(CC(C)C)=C(\OC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O3/c1-16(2)14-17(3)20(19-12-8-5-9-13-19)24-21(22)23-15-18-10-6-4-7-11-18/h4-13,16H,14-15H2,1-3H3/b20-17+
InChIKeyKPZIJIARYSFVEP-LVZFUZTISA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate?
The IUPAC name of benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate (CID 11023790) is benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate.
What is the SMILES notation for benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate?
The canonical SMILES for benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate is C/C(CC(C)C)=C(\OC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate?
The InChIKey is KPZIJIARYSFVEP-LVZFUZTISA-N. The full InChI is InChI=1S/C21H24O3/c1-16(2)14-17(3)20(19-12-8-5-9-13-19)24-21(22)23-15-18-10-6-4-7-11-18/h4-13,16H,14-15H2,1-3H3/b20-17+.
What are the key properties of benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate?
benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate has a molecular weight of 324.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate is sourced from PubChem (CID 11023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).