[4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C21H24O4 — CID 126518306

IUPAC[4-[6-methyl-4-(2-methylprop-2-enoyloxy)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(OC(=O)C(=C)C)CC2C)CC1
InChIInChI=1S/C21H24O4/c1-13(2)20(22)24-17-8-6-16(7-9-17)19-11-10-18(12-15(19)5)25-21(23)14(3)4/h6,8,10-11,15H,1,3,7,9,12H2,2,4-5H3
InChIKeyQFQNJCQNDJJLDV-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.68
Rot. Bonds5

About [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 126518306) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID126518306
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name[4-[6-methyl-4-(2-methylprop-2-enoyloxy)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(OC(=O)C(=C)C)CC2C)CC1
InChIInChI=1S/C21H24O4/c1-13(2)20(22)24-17-8-6-16(7-9-17)19-11-10-18(12-15(19)5)25-21(23)14(3)4/h6,8,10-11,15H,1,3,7,9,12H2,2,4-5H3
InChIKeyQFQNJCQNDJJLDV-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 126518306) is [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[6-methyl-4-(2-methylprop-2-enoyloxy)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(OC(=O)C(=C)C)CC2C)CC1.
What is the InChIKey of [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is QFQNJCQNDJJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-13(2)20(22)24-17-8-6-16(7-9-17)19-11-10-18(12-15(19)5)25-21(23)14(3)4/h6,8,10-11,15H,1,3,7,9,12H2,2,4-5H3.
What are the key properties of [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 126518306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).