heptylbenzene;oxocobalt;phenyl benzoate

C26H28CoO3-2 — CID 88980212

IUPACheptylbenzene;oxocobalt;phenyl benzoate
SMILESCCCCCCCc1cc[c-]cc1.O=C(Oc1ccccc1)c1cc[c-]cc1.O=[Co]
InChIInChI=1S/C13H9O2.C13H19.Co.O/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-5-7-10-13-11-8-6-9-12-13;;/h2-10H;8-9,11-12H,2-5,7,10H2,1H3;;/q2*-1;;
InChIKeyFGYJYGGPEMKOKO-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.58
Rot. Bonds8

About heptylbenzene;oxocobalt;phenyl benzoate

heptylbenzene;oxocobalt;phenyl benzoate (PubChem CID 88980212) has the molecular formula C26H28CoO3-2 and a molecular weight of 447.44 g/mol. Its IUPAC name is heptylbenzene;oxocobalt;phenyl benzoate.

Molecular Properties

Compound Nameheptylbenzene;oxocobalt;phenyl benzoate
PubChem CID88980212
Molecular FormulaC26H28CoO3-2
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Nameheptylbenzene;oxocobalt;phenyl benzoate
SMILESCCCCCCCc1cc[c-]cc1.O=C(Oc1ccccc1)c1cc[c-]cc1.O=[Co]
InChIInChI=1S/C13H9O2.C13H19.Co.O/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-5-7-10-13-11-8-6-9-12-13;;/h2-10H;8-9,11-12H,2-5,7,10H2,1H3;;/q2*-1;;
InChIKeyFGYJYGGPEMKOKO-UHFFFAOYSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-octadecylbenzoate
CID 23321542
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
heptane;phenyl 4-methylbenzoate
CID 174915519
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of heptylbenzene;oxocobalt;phenyl benzoate?
The IUPAC name of heptylbenzene;oxocobalt;phenyl benzoate (CID 88980212) is heptylbenzene;oxocobalt;phenyl benzoate.
What is the SMILES notation for heptylbenzene;oxocobalt;phenyl benzoate?
The canonical SMILES for heptylbenzene;oxocobalt;phenyl benzoate is CCCCCCCc1cc[c-]cc1.O=C(Oc1ccccc1)c1cc[c-]cc1.O=[Co].
What is the InChIKey of heptylbenzene;oxocobalt;phenyl benzoate?
The InChIKey is FGYJYGGPEMKOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9O2.C13H19.Co.O/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-5-7-10-13-11-8-6-9-12-13;;/h2-10H;8-9,11-12H,2-5,7,10H2,1H3;;/q2*-1;;.
What are the key properties of heptylbenzene;oxocobalt;phenyl benzoate?
heptylbenzene;oxocobalt;phenyl benzoate has a molecular weight of 447.44 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptylbenzene;oxocobalt;phenyl benzoate is sourced from PubChem (CID 88980212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).