buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C40H46O11 — CID 144909809

IUPACbuta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2C(=O)OCCCCOC)cc1.C=CC=C
InChIInChI=1S/C36H40O11.C4H6/c1-4-33(37)44-23-8-6-5-7-22-43-29-17-13-27(14-18-29)35(39)47-32-20-19-30(25-31(32)36(40)45-24-10-9-21-41-2)46-34(38)26-11-15-28(42-3)16-12-26;1-3-4-2/h4,11-20,25H,1,5-10,21-24H2,2-3H3;3-4H,1-2H2
InChIKeyAACRYOFPIIYSMM-UHFFFAOYSA-N
MW702.80 g/mol
LogP7.74
Rot. Bonds21

About buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 144909809) has the molecular formula C40H46O11 and a molecular weight of 702.80 g/mol. Its IUPAC name is buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namebuta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
PubChem CID144909809
Molecular FormulaC40H46O11
Molecular Weight702.80 g/mol
Exact Mass702.30
IUPAC Namebuta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2C(=O)OCCCCOC)cc1.C=CC=C
InChIInChI=1S/C36H40O11.C4H6/c1-4-33(37)44-23-8-6-5-7-22-43-29-17-13-27(14-18-29)35(39)47-32-20-19-30(25-31(32)36(40)45-24-10-9-21-41-2)46-34(38)26-11-15-28(42-3)16-12-26;1-3-4-2/h4,11-20,25H,1,5-10,21-24H2,2-3H3;3-4H,1-2H2
InChIKeyAACRYOFPIIYSMM-UHFFFAOYSA-N
XLogP7.74
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 22706749
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
CID 54467593
[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The IUPAC name of buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 144909809) is buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.
What is the SMILES notation for buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The canonical SMILES for buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2C(=O)OCCCCOC)cc1.C=CC=C.
What is the InChIKey of buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The InChIKey is AACRYOFPIIYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O11.C4H6/c1-4-33(37)44-23-8-6-5-7-22-43-29-17-13-27(14-18-29)35(39)47-32-20-19-30(25-31(32)36(40)45-24-10-9-21-41-2)46-34(38)26-11-15-28(42-3)16-12-26;1-3-4-2/h4,11-20,25H,1,5-10,21-24H2,2-3H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 702.80 g/mol, XLogP of 7.74, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 144909809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).