[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate

C48H64O9 — CID 118528805

IUPAC[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(CCCCCCCCCCOCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C48H64O9/c1-3-46(49)54-37-21-17-13-8-5-7-12-16-20-36-53-43-31-33-44(34-32-43)55-38-41-25-29-45(30-26-41)57-48(51)42-27-23-40(24-28-42)22-18-14-10-6-9-11-15-19-35-52-39-56-47(50)4-2/h3-4,23-34H,1-2,5-22,35-39H2
InChIKeyXPSROENPVXSOOX-UHFFFAOYSA-N
MW785.03 g/mol
LogP11.47
Rot. Bonds33

About [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate

[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate (PubChem CID 118528805) has the molecular formula C48H64O9 and a molecular weight of 785.03 g/mol. Its IUPAC name is [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate.

Molecular Properties

Compound Name[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
PubChem CID118528805
Molecular FormulaC48H64O9
Molecular Weight785.03 g/mol
Exact Mass784.46
IUPAC Name[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(CCCCCCCCCCOCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C48H64O9/c1-3-46(49)54-37-21-17-13-8-5-7-12-16-20-36-53-43-31-33-44(34-32-43)55-38-41-25-29-45(30-26-41)57-48(51)42-27-23-40(24-28-42)22-18-14-10-6-9-11-15-19-35-52-39-56-47(50)4-2/h3-4,23-34H,1-2,5-22,35-39H2
InChIKeyXPSROENPVXSOOX-UHFFFAOYSA-N
XLogP11.47
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate with MolForge

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Related Compounds

[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate?
The IUPAC name of [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate (CID 118528805) is [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate.
What is the SMILES notation for [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate?
The canonical SMILES for [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(CCCCCCCCCCOCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate?
The InChIKey is XPSROENPVXSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O9/c1-3-46(49)54-37-21-17-13-8-5-7-12-16-20-36-53-43-31-33-44(34-32-43)55-38-41-25-29-45(30-26-41)57-48(51)42-27-23-40(24-28-42)22-18-14-10-6-9-11-15-19-35-52-39-56-47(50)4-2/h3-4,23-34H,1-2,5-22,35-39H2.
What are the key properties of [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate?
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate has a molecular weight of 785.03 g/mol, XLogP of 11.47, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate is sourced from PubChem (CID 118528805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).