[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate

C30H30O10S — CID 126666525

IUPAC[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(Sc2ccc(OOC(=O)C(=C)C(C)COC(=O)C=C)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C30H30O10S/c1-6-27(31)36-17-20(4)21(5)30(34)40-39-23-11-15-26(16-12-23)41-25-13-9-22(10-14-25)35-18-24(38-29(33)8-3)19-37-28(32)7-2/h6-16,20,24H,1-3,5,17-19H2,4H3
InChIKeyMSCZSMHOEBEFQL-UHFFFAOYSA-N
MW582.63 g/mol
LogP4.80
Rot. Bonds17

About [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate

[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate (PubChem CID 126666525) has the molecular formula C30H30O10S and a molecular weight of 582.63 g/mol. Its IUPAC name is [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
PubChem CID126666525
Molecular FormulaC30H30O10S
Molecular Weight582.63 g/mol
Exact Mass582.16
IUPAC Name[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(Sc2ccc(OOC(=O)C(=C)C(C)COC(=O)C=C)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C30H30O10S/c1-6-27(31)36-17-20(4)21(5)30(34)40-39-23-11-15-26(16-12-23)41-25-13-9-22(10-14-25)35-18-24(38-29(33)8-3)19-37-28(32)7-2/h6-16,20,24H,1-3,5,17-19H2,4H3
InChIKeyMSCZSMHOEBEFQL-UHFFFAOYSA-N
XLogP4.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate
CID 23389500
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720
methane;tetrakis([1-methoxy-3-(4-phenylphenoxy)propan-2-yl] prop-2-enoate);1,2,2-triphenylethylbenzene
CID 157429034

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate?
The IUPAC name of [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate (CID 126666525) is [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate?
The canonical SMILES for [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc(Sc2ccc(OOC(=O)C(=C)C(C)COC(=O)C=C)cc2)cc1)OC(=O)C=C.
What is the InChIKey of [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate?
The InChIKey is MSCZSMHOEBEFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10S/c1-6-27(31)36-17-20(4)21(5)30(34)40-39-23-11-15-26(16-12-23)41-25-13-9-22(10-14-25)35-18-24(38-29(33)8-3)19-37-28(32)7-2/h6-16,20,24H,1-3,5,17-19H2,4H3.
What are the key properties of [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate?
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate has a molecular weight of 582.63 g/mol, XLogP of 4.80, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate is sourced from PubChem (CID 126666525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).