[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate

C25H34O4 — CID 89268648

IUPAC[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=CCOCC(COC1=CC=C(C(C)(C)C2=CC=CCC2)CC1)OC(=O)C(=C)C
InChIInChI=1S/C25H34O4/c1-6-16-27-17-23(29-24(26)19(2)3)18-28-22-14-12-21(13-15-22)25(4,5)20-10-8-7-9-11-20/h6-8,10,12,14,23H,1-2,9,11,13,15-18H2,3-5H3
InChIKeyUHENLZQQMVMCFW-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.60
Rot. Bonds11

About [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate

[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 89268648) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate
PubChem CID89268648
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=CCOCC(COC1=CC=C(C(C)(C)C2=CC=CCC2)CC1)OC(=O)C(=C)C
InChIInChI=1S/C25H34O4/c1-6-16-27-17-23(29-24(26)19(2)3)18-28-22-14-12-21(13-15-22)25(4,5)20-10-8-7-9-11-20/h6-8,10,12,14,23H,1-2,9,11,13,15-18H2,3-5H3
InChIKeyUHENLZQQMVMCFW-UHFFFAOYSA-N
XLogP5.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate (CID 89268648) is [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate is C=CCOCC(COC1=CC=C(C(C)(C)C2=CC=CCC2)CC1)OC(=O)C(=C)C.
What is the InChIKey of [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is UHENLZQQMVMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-6-16-27-17-23(29-24(26)19(2)3)18-28-22-14-12-21(13-15-22)25(4,5)20-10-8-7-9-11-20/h6-8,10,12,14,23H,1-2,9,11,13,15-18H2,3-5H3.
What are the key properties of [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate?
[1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 398.54 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-cyclohexa-1,3-dien-1-ylpropan-2-yl)cyclohexa-1,3-dien-1-yl]oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89268648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).