[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate

C31H30O8 — CID 163418852

IUPAC[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1cc(C#Cc2cc(OC(=O)C(=C)C)cc(OC(=O)C(C)(C)C)c2)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C31H30O8/c1-18(2)27(32)36-23-12-21(13-24(16-23)37-28(33)19(3)4)10-11-22-14-25(38-29(34)20(5)6)17-26(15-22)39-30(35)31(7,8)9/h12-17H,1,3,5H2,2,4,6-9H3
InChIKeyAGSRTYWSBDOALP-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.48
Rot. Bonds7

About [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate

[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 163418852) has the molecular formula C31H30O8 and a molecular weight of 530.57 g/mol. Its IUPAC name is [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
PubChem CID163418852
Molecular FormulaC31H30O8
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC Name[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1cc(C#Cc2cc(OC(=O)C(=C)C)cc(OC(=O)C(C)(C)C)c2)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C31H30O8/c1-18(2)27(32)36-23-12-21(13-24(16-23)37-28(33)19(3)4)10-11-22-14-25(38-29(34)20(5)6)17-26(15-22)39-30(35)31(7,8)9/h12-17H,1,3,5H2,2,4,6-9H3
InChIKeyAGSRTYWSBDOALP-UHFFFAOYSA-N
XLogP5.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
CID 123333199
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate
CID 135157812
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate (CID 163418852) is [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1cc(C#Cc2cc(OC(=O)C(=C)C)cc(OC(=O)C(C)(C)C)c2)cc(OC(=O)C(=C)C)c1.
What is the InChIKey of [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate?
The InChIKey is AGSRTYWSBDOALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O8/c1-18(2)27(32)36-23-12-21(13-24(16-23)37-28(33)19(3)4)10-11-22-14-25(38-29(34)20(5)6)17-26(15-22)39-30(35)31(7,8)9/h12-17H,1,3,5H2,2,4,6-9H3.
What are the key properties of [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate?
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 530.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163418852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).