dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)

C63H124O50 — CID 173073218

IUPACdodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
InChIInChI=1S/13C3H4O2.12C2H6O2/c13*1-2-3(4)5;12*3-1-2-4/h13*2H,1H2,(H,4,5);12*3-4H,1-2H2
InChIKeyYBZHUGBQNYHKFL-UHFFFAOYSA-N
MW1681.64 g/mol
LogP-9.01
Rot. Bonds25

About dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)

dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid) (PubChem CID 173073218) has the molecular formula C63H124O50 and a molecular weight of 1681.64 g/mol. Its IUPAC name is dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid).

Molecular Properties

Compound Namedodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
PubChem CID173073218
Molecular FormulaC63H124O50
Molecular Weight1681.64 g/mol
Exact Mass1680.72
IUPAC Namedodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
InChIInChI=1S/13C3H4O2.12C2H6O2/c13*1-2-3(4)5;12*3-1-2-4/h13*2H,1H2,(H,4,5);12*3-4H,1-2H2
InChIKeyYBZHUGBQNYHKFL-UHFFFAOYSA-N
XLogP-9.01
TPSA970.42 Ų
H-Bond Donors37
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.64
LogP ≤ 5-9.01
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
2-aminoethanol;prop-2-enoic acid
CID 19812730
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
prop-2-enoic acid;silylmethanol
CID 175499184
ethanol;prop-2-enoic acid
CID 159350313
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
bis(prop-2-enoic acid);hydrochloride
CID 88811054
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659

Frequently Asked Questions

What is the IUPAC name of dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)?
The IUPAC name of dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid) (CID 173073218) is dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid).
What is the SMILES notation for dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)?
The canonical SMILES for dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.
What is the InChIKey of dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)?
The InChIKey is YBZHUGBQNYHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/13C3H4O2.12C2H6O2/c13*1-2-3(4)5;12*3-1-2-4/h13*2H,1H2,(H,4,5);12*3-4H,1-2H2.
What are the key properties of dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)?
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid) has a molecular weight of 1681.64 g/mol, XLogP of -9.01, 25 rotatable bonds, 37 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid) is sourced from PubChem (CID 173073218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).