6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C32H38O10 — CID 20730921

IUPAC6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1O
InChIInChI=1S/C32H38O10/c1-3-29(34)39-20-10-6-5-9-19-38-25-15-13-24(14-16-25)31(36)42-26-17-18-28(33)27(23-26)32(37)41-22-12-8-7-11-21-40-30(35)4-2/h3-4,13-18,23,33H,1-2,5-12,19-22H2
InChIKeyPYTLSGPGGXBUEU-UHFFFAOYSA-N
MW582.65 g/mol
LogP5.73
Rot. Bonds20

About 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 20730921) has the molecular formula C32H38O10 and a molecular weight of 582.65 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
PubChem CID20730921
Molecular FormulaC32H38O10
Molecular Weight582.65 g/mol
Exact Mass582.25
IUPAC Name6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1O
InChIInChI=1S/C32H38O10/c1-3-29(34)39-20-10-6-5-9-19-38-25-15-13-24(14-16-25)31(36)42-26-17-18-28(33)27(23-26)32(37)41-22-12-8-7-11-21-40-30(35)4-2/h3-4,13-18,23,33H,1-2,5-12,19-22H2
InChIKeyPYTLSGPGGXBUEU-UHFFFAOYSA-N
XLogP5.73
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate with MolForge

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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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[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
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
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
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
CID 54467593

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 20730921) is 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1O.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The InChIKey is PYTLSGPGGXBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O10/c1-3-29(34)39-20-10-6-5-9-19-38-25-15-13-24(14-16-25)31(36)42-26-17-18-28(33)27(23-26)32(37)41-22-12-8-7-11-21-40-30(35)4-2/h3-4,13-18,23,33H,1-2,5-12,19-22H2.
What are the key properties of 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 582.65 g/mol, XLogP of 5.73, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 20730921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).