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

C28H32O8 — CID 146775535

IUPAC2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C2=CC=C(OC(=O)C(=C)C)CC2)cc1OCCOC(=O)C(=C)C
InChIInChI=1S/C28H32O8/c1-18(2)26(29)34-15-13-32-24-12-9-22(17-25(24)33-14-16-35-27(30)19(3)4)21-7-10-23(11-8-21)36-28(31)20(5)6/h7,9-10,12,17H,1,3,5,8,11,13-16H2,2,4,6H3
InChIKeyRSQMXDYEQWLIEF-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.86
Rot. Bonds13

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

2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 146775535) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID146775535
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C2=CC=C(OC(=O)C(=C)C)CC2)cc1OCCOC(=O)C(=C)C
InChIInChI=1S/C28H32O8/c1-18(2)26(29)34-15-13-32-24-12-9-22(17-25(24)33-14-16-35-27(30)19(3)4)21-7-10-23(11-8-21)36-28(31)20(5)6/h7,9-10,12,17H,1,3,5,8,11,13-16H2,2,4,6H3
InChIKeyRSQMXDYEQWLIEF-UHFFFAOYSA-N
XLogP4.86
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-fluoro-5-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 122549581
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate
CID 147218864
[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 153034737
2-[4-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]butyl 2-methylprop-2-enoate
CID 155219783
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 163857944
2-[4-[2-fluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate;2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 169258521
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 123530280
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 146775535) is 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C2=CC=C(OC(=O)C(=C)C)CC2)cc1OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is RSQMXDYEQWLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8/c1-18(2)26(29)34-15-13-32-24-12-9-22(17-25(24)33-14-16-35-27(30)19(3)4)21-7-10-23(11-8-21)36-28(31)20(5)6/h7,9-10,12,17H,1,3,5,8,11,13-16H2,2,4,6H3.
What are the key properties of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 146775535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).