methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate

C24H24O8 — CID 58612781

IUPACmethyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate
SMILESC=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H24O8/c1-3-19(25)7-5-4-6-16-30-24(28)32-21-14-10-18(11-15-21)23(27)31-20-12-8-17(9-13-20)22(26)29-2/h3,8-15H,1,4-7,16H2,2H3
InChIKeyNMTHGFLBVGIFEV-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.52
Rot. Bonds11

About methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate

methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 58612781) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate
PubChem CID58612781
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate
SMILESC=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H24O8/c1-3-19(25)7-5-4-6-16-30-24(28)32-21-14-10-18(11-15-21)23(27)31-20-12-8-17(9-13-20)22(26)29-2/h3,8-15H,1,4-7,16H2,2H3
InChIKeyNMTHGFLBVGIFEV-UHFFFAOYSA-N
XLogP4.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
(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
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate
CID 146495966
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[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
CID 161190577
CID 161190577
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate (CID 58612781) is methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate is C=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate?
The InChIKey is NMTHGFLBVGIFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O8/c1-3-19(25)7-5-4-6-16-30-24(28)32-21-14-10-18(11-15-21)23(27)31-20-12-8-17(9-13-20)22(26)29-2/h3,8-15H,1,4-7,16H2,2H3.
What are the key properties of methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate?
methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 440.45 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 58612781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).