[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C33H36O5 — CID 155219774

IUPAC[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(C2=CC=C(COC3=CC=C(C4=CC=C(OC(=O)C(=C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C33H36O5/c1-22(2)32(34)37-30-17-11-27(12-18-30)25-7-5-24(6-8-25)21-36-29-15-9-26(10-16-29)28-13-19-31(20-14-28)38-33(35)23(3)4/h5,7,9,11,13,15,17,19H,1,3,6,8,10,12,14,16,18,20-21H2,2,4H3
InChIKeyXZQNRZCLVPRECJ-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.70
Rot. Bonds9

About [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219774) has the molecular formula C33H36O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID155219774
Molecular FormulaC33H36O5
Molecular Weight512.65 g/mol
Exact Mass512.26
IUPAC Name[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(C2=CC=C(COC3=CC=C(C4=CC=C(OC(=O)C(=C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C33H36O5/c1-22(2)32(34)37-30-17-11-27(12-18-30)25-7-5-24(6-8-25)21-36-29-15-9-26(10-16-29)28-13-19-31(20-14-28)38-33(35)23(3)4/h5,7,9,11,13,15,17,19H,1,3,6,8,10,12,14,16,18,20-21H2,2,4H3
InChIKeyXZQNRZCLVPRECJ-UHFFFAOYSA-N
XLogP7.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219774) is [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=C(C2=CC=C(COC3=CC=C(C4=CC=C(OC(=O)C(=C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is XZQNRZCLVPRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O5/c1-22(2)32(34)37-30-17-11-27(12-18-30)25-7-5-24(6-8-25)21-36-29-15-9-26(10-16-29)28-13-19-31(20-14-28)38-33(35)23(3)4/h5,7,9,11,13,15,17,19H,1,3,6,8,10,12,14,16,18,20-21H2,2,4H3.
What are the key properties of [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 512.65 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).