[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate

C21H28O6 — CID 121441027

IUPAC[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)CCCCC=O)cc1
InChIInChI=1S/C21H28O6/c1-2-20(23)26-17-9-4-3-8-16-25-18-11-13-19(14-12-18)27-21(24)10-6-5-7-15-22/h2,11-15H,1,3-10,16-17H2
InChIKeyHJGSUDXHHFRUAE-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.02
Rot. Bonds15

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate (PubChem CID 121441027) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
PubChem CID121441027
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)CCCCC=O)cc1
InChIInChI=1S/C21H28O6/c1-2-20(23)26-17-9-4-3-8-16-25-18-11-13-19(14-12-18)27-21(24)10-6-5-7-15-22/h2,11-15H,1,3-10,16-17H2
InChIKeyHJGSUDXHHFRUAE-UHFFFAOYSA-N
XLogP4.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58982824
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate (CID 121441027) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)CCCCC=O)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate?
The InChIKey is HJGSUDXHHFRUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-2-20(23)26-17-9-4-3-8-16-25-18-11-13-19(14-12-18)27-21(24)10-6-5-7-15-22/h2,11-15H,1,3-10,16-17H2.
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate?
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate has a molecular weight of 376.45 g/mol, XLogP of 4.02, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate is sourced from PubChem (CID 121441027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).