1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene

C21H28O3 — CID 88591319

IUPAC1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene
SMILESC=CCCOC(=C)OOCCC1CC=C(c2ccc(C)cc2)CC1
InChIInChI=1S/C21H28O3/c1-4-5-15-22-18(3)24-23-16-14-19-8-12-21(13-9-19)20-10-6-17(2)7-11-20/h4,6-7,10-12,19H,1,3,5,8-9,13-16H2,2H3
InChIKeyVPZXKMGCHJDHRA-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.58
Rot. Bonds10

About 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene

1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene (PubChem CID 88591319) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene
PubChem CID88591319
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene
SMILESC=CCCOC(=C)OOCCC1CC=C(c2ccc(C)cc2)CC1
InChIInChI=1S/C21H28O3/c1-4-5-15-22-18(3)24-23-16-14-19-8-12-21(13-9-19)20-10-6-17(2)7-11-20/h4,6-7,10-12,19H,1,3,5,8-9,13-16H2,2H3
InChIKeyVPZXKMGCHJDHRA-UHFFFAOYSA-N
XLogP5.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene?
The IUPAC name of 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene (CID 88591319) is 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene.
What is the SMILES notation for 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene?
The canonical SMILES for 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene is C=CCCOC(=C)OOCCC1CC=C(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene?
The InChIKey is VPZXKMGCHJDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-5-15-22-18(3)24-23-16-14-19-8-12-21(13-9-19)20-10-6-17(2)7-11-20/h4,6-7,10-12,19H,1,3,5,8-9,13-16H2,2H3.
What are the key properties of 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene?
1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene has a molecular weight of 328.45 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-but-3-enoxyethenylperoxy)ethyl]cyclohexen-1-yl]-4-methylbenzene is sourced from PubChem (CID 88591319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).