[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate

C18H26O4 — CID 70452491

IUPAC[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate
SMILESC=CC1CCC(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1
InChIInChI=1S/C18H26O4/c1-6-12(4)17(19)21-15-10-9-14(8-3)11-16(15)22-18(20)13(5)7-2/h6-8,14-16H,3,9-11H2,1-2,4-5H3/b12-6+,13-7+
InChIKeyQNKYGOQJIADZRE-PWHKKFIBSA-N
MW306.40 g/mol
LogP3.73
Rot. Bonds5

About [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate

[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate (PubChem CID 70452491) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate
PubChem CID70452491
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate
SMILESC=CC1CCC(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1
InChIInChI=1S/C18H26O4/c1-6-12(4)17(19)21-15-10-9-14(8-3)11-16(15)22-18(20)13(5)7-2/h6-8,14-16H,3,9-11H2,1-2,4-5H3/b12-6+,13-7+
InChIKeyQNKYGOQJIADZRE-PWHKKFIBSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate (CID 70452491) is [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate is C=CC1CCC(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1.
What is the InChIKey of [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate?
The InChIKey is QNKYGOQJIADZRE-PWHKKFIBSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-12(4)17(19)21-15-10-9-14(8-3)11-16(15)22-18(20)13(5)7-2/h6-8,14-16H,3,9-11H2,1-2,4-5H3/b12-6+,13-7+.
What are the key properties of [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate?
[4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenyl-2-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 70452491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).