4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate

C23H34O5 — CID 68574354

IUPAC4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1=C(CCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C23H34O5/c1-16(2)21(25)27-12-8-7-10-18-14-23(5,6)15-20(24)19(18)11-9-13-28-22(26)17(3)4/h1,3,7-15H2,2,4-6H3
InChIKeyVEKOSEMYYJHZIC-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.86
Rot. Bonds11

About 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate

4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate (PubChem CID 68574354) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate
PubChem CID68574354
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1=C(CCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C23H34O5/c1-16(2)21(25)27-12-8-7-10-18-14-23(5,6)15-20(24)19(18)11-9-13-28-22(26)17(3)4/h1,3,7-15H2,2,4-6H3
InChIKeyVEKOSEMYYJHZIC-UHFFFAOYSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate (CID 68574354) is 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1=C(CCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1.
What is the InChIKey of 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate?
The InChIKey is VEKOSEMYYJHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-16(2)21(25)27-12-8-7-10-18-14-23(5,6)15-20(24)19(18)11-9-13-28-22(26)17(3)4/h1,3,7-15H2,2,4-6H3.
What are the key properties of 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate?
4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 68574354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).