4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate

C32H36O9 — CID 154624808

IUPAC4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C32H36O9/c1-4-30(34)40-21-7-5-19-38-27-14-9-25(10-15-27)11-18-29(33)26-12-16-28(17-13-26)39-20-6-8-22-41-32(36)24(2)23-31(35)37-3/h4,9-18H,1-2,5-8,19-23H2,3H3/b18-11+
InChIKeyLRQJGXITDSCRNB-WOJGMQOQSA-N
MW564.63 g/mol
LogP5.29
Rot. Bonds19

About 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate (PubChem CID 154624808) has the molecular formula C32H36O9 and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
PubChem CID154624808
Molecular FormulaC32H36O9
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C32H36O9/c1-4-30(34)40-21-7-5-19-38-27-14-9-25(10-15-27)11-18-29(33)26-12-16-28(17-13-26)39-20-6-8-22-41-32(36)24(2)23-31(35)37-3/h4,9-18H,1-2,5-8,19-23H2,3H3/b18-11+
InChIKeyLRQJGXITDSCRNB-WOJGMQOQSA-N
XLogP5.29
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
1-O-[3-[4-[(E)-3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]-3-oxoprop-1-enyl]phenoxy]propyl] 4-O-methyl 2-methylidenebutanedioate
CID 147558435
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154624735
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 157288768
4-O-cyclohexyl 1-O-[3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenoxy]propyl] 2-methylidenebutanedioate
CID 154624968
8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
CID 18415590

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate (CID 154624808) is 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate?
The InChIKey is LRQJGXITDSCRNB-WOJGMQOQSA-N. The full InChI is InChI=1S/C32H36O9/c1-4-30(34)40-21-7-5-19-38-27-14-9-25(10-15-27)11-18-29(33)26-12-16-28(17-13-26)39-20-6-8-22-41-32(36)24(2)23-31(35)37-3/h4,9-18H,1-2,5-8,19-23H2,3H3/b18-11+.
What are the key properties of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate has a molecular weight of 564.63 g/mol, XLogP of 5.29, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).