heptakis(ethane-1,2-diol);tris(prop-1-ene)

C23H60O14 — CID 57455238

IUPACheptakis(ethane-1,2-diol);tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
InChIInChI=1S/3C3H6.7C2H6O2/c3*1-3-2;7*3-1-2-4/h3*3H,1H2,2H3;7*3-4H,1-2H2
InChIKeyUKDRSUZVKTZZSV-UHFFFAOYSA-N
MW560.72 g/mol
LogP-3.63
Rot. Bonds7

About heptakis(ethane-1,2-diol);tris(prop-1-ene)

heptakis(ethane-1,2-diol);tris(prop-1-ene) (PubChem CID 57455238) has the molecular formula C23H60O14 and a molecular weight of 560.72 g/mol. Its IUPAC name is heptakis(ethane-1,2-diol);tris(prop-1-ene).

Molecular Properties

Compound Nameheptakis(ethane-1,2-diol);tris(prop-1-ene)
PubChem CID57455238
Molecular FormulaC23H60O14
Molecular Weight560.72 g/mol
Exact Mass560.40
IUPAC Nameheptakis(ethane-1,2-diol);tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
InChIInChI=1S/3C3H6.7C2H6O2/c3*1-3-2;7*3-1-2-4/h3*3H,1H2,2H3;7*3-4H,1-2H2
InChIKeyUKDRSUZVKTZZSV-UHFFFAOYSA-N
XLogP-3.63
TPSA283.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 5-3.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptakis(ethane-1,2-diol);tris(prop-1-ene)?
The IUPAC name of heptakis(ethane-1,2-diol);tris(prop-1-ene) (CID 57455238) is heptakis(ethane-1,2-diol);tris(prop-1-ene).
What is the SMILES notation for heptakis(ethane-1,2-diol);tris(prop-1-ene)?
The canonical SMILES for heptakis(ethane-1,2-diol);tris(prop-1-ene) is C=CC.C=CC.C=CC.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.
What is the InChIKey of heptakis(ethane-1,2-diol);tris(prop-1-ene)?
The InChIKey is UKDRSUZVKTZZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H6.7C2H6O2/c3*1-3-2;7*3-1-2-4/h3*3H,1H2,2H3;7*3-4H,1-2H2.
What are the key properties of heptakis(ethane-1,2-diol);tris(prop-1-ene)?
heptakis(ethane-1,2-diol);tris(prop-1-ene) has a molecular weight of 560.72 g/mol, XLogP of -3.63, 7 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(ethane-1,2-diol);tris(prop-1-ene) is sourced from PubChem (CID 57455238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).