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

C30H36O4 — CID 155219814

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(CC(C)(C)C2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C30H36O4/c1-20(2)28(31)33-26-15-7-22(8-16-26)19-30(5,6)25-13-9-23(10-14-25)24-11-17-27(18-12-24)34-29(32)21(3)4/h7,9,11,13,15,17H,1,3,8,10,12,14,16,18-19H2,2,4-6H3
InChIKeyILSZPGZMMDURFK-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.50
Rot. Bonds8

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

[4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219814) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID155219814
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(CC(C)(C)C2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C30H36O4/c1-20(2)28(31)33-26-15-7-22(8-16-26)19-30(5,6)25-13-9-23(10-14-25)24-11-17-27(18-12-24)34-29(32)21(3)4/h7,9,11,13,15,17H,1,3,8,10,12,14,16,18-19H2,2,4-6H3
InChIKeyILSZPGZMMDURFK-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]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-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219814) is [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=C(CC(C)(C)C2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1.
What is the InChIKey of [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is ILSZPGZMMDURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-20(2)28(31)33-26-15-7-22(8-16-26)19-30(5,6)25-13-9-23(10-14-25)24-11-17-27(18-12-24)34-29(32)21(3)4/h7,9,11,13,15,17H,1,3,8,10,12,14,16,18-19H2,2,4-6H3.
What are the key properties of [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 460.61 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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