[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate

C31H34O6 — CID 118907401

IUPAC[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(C2=CC(OC(=O)/C(C)=C\C)=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C31H34O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-8,10,13,15,18H,2,4,9,11-12,14,16-17H2,1,3,5-6H3/b21-7-
InChIKeyFOKQRJDGWZMAHO-YXSASFKJSA-N
MW502.61 g/mol
LogP6.92
Rot. Bonds8

About [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate

[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 118907401) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID118907401
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(C2=CC(OC(=O)/C(C)=C\C)=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C31H34O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-8,10,13,15,18H,2,4,9,11-12,14,16-17H2,1,3,5-6H3/b21-7-
InChIKeyFOKQRJDGWZMAHO-YXSASFKJSA-N
XLogP6.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-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 [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 118907401) is [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate is C=C(C)C(=O)OC1=CC=C(C2=CC(OC(=O)/C(C)=C\C)=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1.
What is the InChIKey of [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FOKQRJDGWZMAHO-YXSASFKJSA-N. The full InChI is InChI=1S/C31H34O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-8,10,13,15,18H,2,4,9,11-12,14,16-17H2,1,3,5-6H3/b21-7-.
What are the key properties of [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate?
[2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 502.61 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 118907401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).