2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

C23H24O7 — CID 159577137

IUPAC2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24O7/c1-2-21(24)29-16-8-4-3-7-15-28-18-13-11-17(12-14-18)23(27)30-20-10-6-5-9-19(20)22(25)26/h2,5-6,9-14H,1,3-4,7-8,15-16H2,(H,25,26)
InChIKeyMINXWEHZDLGNAB-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.27
Rot. Bonds12

About 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (PubChem CID 159577137) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
PubChem CID159577137
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24O7/c1-2-21(24)29-16-8-4-3-7-15-28-18-13-11-17(12-14-18)23(27)30-20-10-6-5-9-19(20)22(25)26/h2,5-6,9-14H,1,3-4,7-8,15-16H2,(H,25,26)
InChIKeyMINXWEHZDLGNAB-UHFFFAOYSA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (CID 159577137) is 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The InChIKey is MINXWEHZDLGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-2-21(24)29-16-8-4-3-7-15-28-18-13-11-17(12-14-18)23(27)30-20-10-6-5-9-19(20)22(25)26/h2,5-6,9-14H,1,3-4,7-8,15-16H2,(H,25,26).
What are the key properties of 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid has a molecular weight of 412.44 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 159577137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).