[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate

C55H52O17 — CID 59998576

IUPAC[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
SMILESC=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)OCCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H52O17/c1-3-42(56)14-10-6-5-7-12-36-65-54(62)71-47-27-19-40(20-28-47)50(58)67-43-23-15-38(16-24-43)52(60)69-45-31-33-46(34-32-45)70-53(61)39-17-25-44(26-18-39)68-51(59)41-21-29-48(30-22-41)72-55(63)66-37-13-9-8-11-35-64-49(57)4-2/h3-4,15-34H,1-2,5-14,35-37H2
InChIKeyDKKHKAKVTAOSAB-UHFFFAOYSA-N
MW985.00 g/mol
LogP10.98
Rot. Bonds27

About [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate

[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 59998576) has the molecular formula C55H52O17 and a molecular weight of 985.00 g/mol. Its IUPAC name is [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
PubChem CID59998576
Molecular FormulaC55H52O17
Molecular Weight985.00 g/mol
Exact Mass984.32
IUPAC Name[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
SMILESC=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)OCCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H52O17/c1-3-42(56)14-10-6-5-7-12-36-65-54(62)71-47-27-19-40(20-28-47)50(58)67-43-23-15-38(16-24-43)52(60)69-45-31-33-46(34-32-45)70-53(61)39-17-25-44(26-18-39)68-51(59)41-21-29-48(30-22-41)72-55(63)66-37-13-9-8-11-35-64-49(57)4-2/h3-4,15-34H,1-2,5-14,35-37H2
InChIKeyDKKHKAKVTAOSAB-UHFFFAOYSA-N
XLogP10.98
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.00
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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

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Related Compounds

[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 58612781
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 158771946
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[(3S,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
CID 134430071

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate?
The IUPAC name of [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate (CID 59998576) is [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate.
What is the SMILES notation for [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate?
The canonical SMILES for [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate is C=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)OCCCCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate?
The InChIKey is DKKHKAKVTAOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52O17/c1-3-42(56)14-10-6-5-7-12-36-65-54(62)71-47-27-19-40(20-28-47)50(58)67-43-23-15-38(16-24-43)52(60)69-45-31-33-46(34-32-45)70-53(61)39-17-25-44(26-18-39)68-51(59)41-21-29-48(30-22-41)72-55(63)66-37-13-9-8-11-35-64-49(57)4-2/h3-4,15-34H,1-2,5-14,35-37H2.
What are the key properties of [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate?
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 985.00 g/mol, XLogP of 10.98, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59998576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).