tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde

C60H60Co2O28 — CID 173146210

IUPACtetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
SMILESC#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.[Co+2].[Co+2]
InChIInChI=1S/4C12H10O4.12CH2O.2Co/c4*1-3-5-9-6-4-7-10(12(14)15)11(9)16-8(2)13;12*1-2;;/h4*1,4,6-7H,5H2,2H3,(H,14,15);12*1H2;;/q;;;;;;;;;;;;;;;;2*+2/p-4
InChIKeyNLYBVUMVFBYFLD-UHFFFAOYSA-J
MW1346.98 g/mol
LogP-1.62
Rot. Bonds12

About tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde

tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde (PubChem CID 173146210) has the molecular formula C60H60Co2O28 and a molecular weight of 1346.98 g/mol. Its IUPAC name is tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde.

Molecular Properties

Compound Nametetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
PubChem CID173146210
Molecular FormulaC60H60Co2O28
Molecular Weight1346.98 g/mol
Exact Mass1346.19
IUPAC Nametetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
SMILESC#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.[Co+2].[Co+2]
InChIInChI=1S/4C12H10O4.12CH2O.2Co/c4*1-3-5-9-6-4-7-10(12(14)15)11(9)16-8(2)13;12*1-2;;/h4*1,4,6-7H,5H2,2H3,(H,14,15);12*1H2;;/q;;;;;;;;;;;;;;;;2*+2/p-4
InChIKeyNLYBVUMVFBYFLD-UHFFFAOYSA-J
XLogP-1.62
TPSA470.56 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.98
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-iodooxy-3-prop-2-ynylbenzoic acid
CID 174320150
[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite
CID 174311035
(2,6-diethylphenyl) acetate
CID 23273842
[2-(cyanomethyl)-6-ethylphenyl] acetate
CID 150549275
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
magnesium;2-methylprop-2-enoate;naphthalene-1-carboxylate
CID 22987477
[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate
CID 142783849
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
1-(1-hydroxy-4-prop-2-ynylnaphthalen-2-yl)ethanone
CID 15728034
2-methyl-6-prop-2-ynylphenol
CID 19103109
(2-acetyl-6-hydroxyphenyl) acetate
CID 586390

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde?
The IUPAC name of tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde (CID 173146210) is tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde.
What is the SMILES notation for tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde?
The canonical SMILES for tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde is C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C#CCc1cccc(C(=O)[O-])c1OC(C)=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.[Co+2].[Co+2].
What is the InChIKey of tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde?
The InChIKey is NLYBVUMVFBYFLD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H10O4.12CH2O.2Co/c4*1-3-5-9-6-4-7-10(12(14)15)11(9)16-8(2)13;12*1-2;;/h4*1,4,6-7H,5H2,2H3,(H,14,15);12*1H2;;/q;;;;;;;;;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde?
tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde has a molecular weight of 1346.98 g/mol, XLogP of -1.62, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde is sourced from PubChem (CID 173146210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).