oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate

C33H34CoO9-2 — CID 88909203

IUPACoxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1cc[c-]cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc[c-]cc2)cc1.O=[Co]
InChIInChI=1S/C20H19O5.C13H15O3.Co.O/c1-2-19(21)24-15-7-6-14-23-17-12-10-16(11-13-17)20(22)25-18-8-4-3-5-9-18;1-2-13(14)16-11-7-6-10-15-12-8-4-3-5-9-12;;/h2,4-5,8-13H,1,6-7,14-15H2;2,4-5,8-9H,1,6-7,10-11H2;;/q2*-1;;
InChIKeyPTTRBHNUJVIEMT-UHFFFAOYSA-N
MW633.56 g/mol
LogP5.85
Rot. Bonds16

About oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate

oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 88909203) has the molecular formula C33H34CoO9-2 and a molecular weight of 633.56 g/mol. Its IUPAC name is oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Nameoxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID88909203
Molecular FormulaC33H34CoO9-2
Molecular Weight633.56 g/mol
Exact Mass633.15
IUPAC Nameoxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1cc[c-]cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc[c-]cc2)cc1.O=[Co]
InChIInChI=1S/C20H19O5.C13H15O3.Co.O/c1-2-19(21)24-15-7-6-14-23-17-12-10-16(11-13-17)20(22)25-18-8-4-3-5-9-18;1-2-13(14)16-11-7-6-10-15-12-8-4-3-5-9-12;;/h2,4-5,8-13H,1,6-7,14-15H2;2,4-5,8-9H,1,6-7,10-11H2;;/q2*-1;;
InChIKeyPTTRBHNUJVIEMT-UHFFFAOYSA-N
XLogP5.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502

Frequently Asked Questions

What is the IUPAC name of oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 88909203) is oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1cc[c-]cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc[c-]cc2)cc1.O=[Co].
What is the InChIKey of oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is PTTRBHNUJVIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19O5.C13H15O3.Co.O/c1-2-19(21)24-15-7-6-14-23-17-12-10-16(11-13-17)20(22)25-18-8-4-3-5-9-18;1-2-13(14)16-11-7-6-10-15-12-8-4-3-5-9-12;;/h2,4-5,8-13H,1,6-7,14-15H2;2,4-5,8-9H,1,6-7,10-11H2;;/q2*-1;;.
What are the key properties of oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate?
oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 633.56 g/mol, XLogP of 5.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 88909203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).