methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

C41H50O10 — CID 167242789

IUPACmethyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C41H50O10/c1-4-6-7-8-9-10-11-12-13-14-27-47-33-21-17-31(18-22-33)39(43)50-35-25-26-37(36(30-35)41(45)46-3)51-40(44)32-19-23-34(24-20-32)48-28-15-16-29-49-38(42)5-2/h5,17-26,30H,2,4,6-16,27-29H2,1,3H3
InChIKeyXUOXVXNMJNJNNB-UHFFFAOYSA-N
MW702.84 g/mol
LogP9.10
Rot. Bonds24

About methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (PubChem CID 167242789) has the molecular formula C41H50O10 and a molecular weight of 702.84 g/mol. Its IUPAC name is methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
PubChem CID167242789
Molecular FormulaC41H50O10
Molecular Weight702.84 g/mol
Exact Mass702.34
IUPAC Namemethyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C41H50O10/c1-4-6-7-8-9-10-11-12-13-14-27-47-33-21-17-31(18-22-33)39(43)50-35-25-26-37(36(30-35)41(45)46-3)51-40(44)32-19-23-34(24-20-32)48-28-15-16-29-49-38(42)5-2/h5,17-26,30H,2,4,6-16,27-29H2,1,3H3
InChIKeyXUOXVXNMJNJNNB-UHFFFAOYSA-N
XLogP9.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate with MolForge

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Related Compounds

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546219
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456
[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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (CID 167242789) is methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The InChIKey is XUOXVXNMJNJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O10/c1-4-6-7-8-9-10-11-12-13-14-27-47-33-21-17-31(18-22-33)39(43)50-35-25-26-37(36(30-35)41(45)46-3)51-40(44)32-19-23-34(24-20-32)48-28-15-16-29-49-38(42)5-2/h5,17-26,30H,2,4,6-16,27-29H2,1,3H3.
What are the key properties of methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate has a molecular weight of 702.84 g/mol, XLogP of 9.10, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 167242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).