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

C29H34O4 — CID 155219860

IUPAC[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)CC2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C29H34O4/c1-6-27(30)32-25-17-13-24(14-18-25)29(4,5)19-21-7-9-22(10-8-21)23-11-15-26(16-12-23)33-28(31)20(2)3/h6-7,9,11,13,15,17H,1-2,8,10,12,14,16,18-19H2,3-5H3
InChIKeyCPXJFZCJIVKEFS-UHFFFAOYSA-N
MW446.59 g/mol
LogP7.11
Rot. Bonds8

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

[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219860) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID155219860
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)OC1=CC=C(C(C)(C)CC2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
InChIInChI=1S/C29H34O4/c1-6-27(30)32-25-17-13-24(14-18-25)29(4,5)19-21-7-9-22(10-8-21)23-11-15-26(16-12-23)33-28(31)20(2)3/h6-7,9,11,13,15,17H,1-2,8,10,12,14,16,18-19H2,3-5H3
InChIKeyCPXJFZCJIVKEFS-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]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-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219860) is [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=CC(=O)OC1=CC=C(C(C)(C)CC2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is CPXJFZCJIVKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-6-27(30)32-25-17-13-24(14-18-25)29(4,5)19-21-7-9-22(10-8-21)23-11-15-26(16-12-23)33-28(31)20(2)3/h6-7,9,11,13,15,17H,1-2,8,10,12,14,16,18-19H2,3-5H3.
What are the key properties of [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 446.59 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).