[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

C42H54O9 — CID 58019589

IUPAC[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C42H54O9/c1-2-40(44)49-33-17-13-8-5-3-4-7-11-15-31-47-36-22-18-34(19-23-36)41(45)50-38-26-28-39(29-27-38)51-42(46)35-20-24-37(25-21-35)48-32-16-12-9-6-10-14-30-43/h2,18-29,43H,1,3-17,30-33H2
InChIKeyMVUHIZSKTXLVLR-UHFFFAOYSA-N
MW702.89 g/mol
LogP9.46
Rot. Bonds27

About [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (PubChem CID 58019589) has the molecular formula C42H54O9 and a molecular weight of 702.89 g/mol. Its IUPAC name is [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
PubChem CID58019589
Molecular FormulaC42H54O9
Molecular Weight702.89 g/mol
Exact Mass702.38
IUPAC Name[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C42H54O9/c1-2-40(44)49-33-17-13-8-5-3-4-7-11-15-31-47-36-22-18-34(19-23-36)41(45)50-38-26-28-39(29-27-38)51-42(46)35-20-24-37(25-21-35)48-32-16-12-9-6-10-14-30-43/h2,18-29,43H,1,3-17,30-33H2
InChIKeyMVUHIZSKTXLVLR-UHFFFAOYSA-N
XLogP9.46
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130

Frequently Asked Questions

What is the IUPAC name of [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The IUPAC name of [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (CID 58019589) is [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.
What is the SMILES notation for [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The canonical SMILES for [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The InChIKey is MVUHIZSKTXLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O9/c1-2-40(44)49-33-17-13-8-5-3-4-7-11-15-31-47-36-22-18-34(19-23-36)41(45)50-38-26-28-39(29-27-38)51-42(46)35-20-24-37(25-21-35)48-32-16-12-9-6-10-14-30-43/h2,18-29,43H,1,3-17,30-33H2.
What are the key properties of [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate has a molecular weight of 702.89 g/mol, XLogP of 9.46, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is sourced from PubChem (CID 58019589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).