[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C29H30O8 — CID 138462473

IUPAC[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC(C)(OC(=O)C(=C)C)CC=C1c1ccc(OC(=O)C(=C)C)cc1OC(=O)C(=C)C
InChIInChI=1S/C29H30O8/c1-16(2)25(30)34-20-10-11-21(23(14-20)35-26(31)17(3)4)22-12-13-29(9,37-28(33)19(7)8)15-24(22)36-27(32)18(5)6/h10-12,14-15H,1,3,5,7,13H2,2,4,6,8-9H3
InChIKeyZBPCAFVCGBCEMD-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.32
Rot. Bonds9

About [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 138462473) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID138462473
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC(C)(OC(=O)C(=C)C)CC=C1c1ccc(OC(=O)C(=C)C)cc1OC(=O)C(=C)C
InChIInChI=1S/C29H30O8/c1-16(2)25(30)34-20-10-11-21(23(14-20)35-26(31)17(3)4)22-12-13-29(9,37-28(33)19(7)8)15-24(22)36-27(32)18(5)6/h10-12,14-15H,1,3,5,7,13H2,2,4,6,8-9H3
InChIKeyZBPCAFVCGBCEMD-UHFFFAOYSA-N
XLogP5.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[6-[2-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,5-dien-1-yl] 2-methylprop-2-enoate
CID 143953930
[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 170185899
[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 153034737
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 67472329
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254

Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 138462473) is [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC(C)(OC(=O)C(=C)C)CC=C1c1ccc(OC(=O)C(=C)C)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is ZBPCAFVCGBCEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8/c1-16(2)25(30)34-20-10-11-21(23(14-20)35-26(31)17(3)4)22-12-13-29(9,37-28(33)19(7)8)15-24(22)36-27(32)18(5)6/h10-12,14-15H,1,3,5,7,13H2,2,4,6,8-9H3.
What are the key properties of [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 506.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-4,6-bis(2-methylprop-2-enoyloxy)cyclohexa-1,5-dien-1-yl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138462473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).