2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)

C11H20O6 — CID 87649456

IUPAC2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCC(CO)CO
InChIInChI=1S/C5H12O2.2C3H4O2/c1-2-5(3-6)4-7;2*1-2-3(4)5/h5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyNLGUBMNVKWDCDK-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.51
Rot. Bonds5

About 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)

2-ethylpropane-1,3-diol;bis(prop-2-enoic acid) (PubChem CID 87649456) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
PubChem CID87649456
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCC(CO)CO
InChIInChI=1S/C5H12O2.2C3H4O2/c1-2-5(3-6)4-7;2*1-2-3(4)5/h5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyNLGUBMNVKWDCDK-UHFFFAOYSA-N
XLogP0.51
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22936080
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CID 173101486
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
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CID 159043362
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
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butan-1-ol;prop-2-enoic acid
CID 18402454

Frequently Asked Questions

What is the IUPAC name of 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)?
The IUPAC name of 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid) (CID 87649456) is 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid).
What is the SMILES notation for 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)?
The canonical SMILES for 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCC(CO)CO.
What is the InChIKey of 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)?
The InChIKey is NLGUBMNVKWDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.2C3H4O2/c1-2-5(3-6)4-7;2*1-2-3(4)5/h5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)?
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid) has a molecular weight of 248.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpropane-1,3-diol;bis(prop-2-enoic acid) is sourced from PubChem (CID 87649456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).