ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol

C12H28O5 — CID 161004132

IUPACethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol
SMILESC1CO1.C=C.CC.O=CCCO.OCCCO
InChIInChI=1S/C3H8O2.C3H6O2.C2H4O.C2H6.C2H4/c2*4-2-1-3-5;1-2-3-1;2*1-2/h4-5H,1-3H2;2,5H,1,3H2;1-2H2;1-2H3;1-2H2
InChIKeyTWGYECJDUWEBLD-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.77
Rot. Bonds4

About ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol

ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol (PubChem CID 161004132) has the molecular formula C12H28O5 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol.

Molecular Properties

Compound Nameethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol
PubChem CID161004132
Molecular FormulaC12H28O5
Molecular Weight252.35 g/mol
Exact Mass252.19
IUPAC Nameethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol
SMILESC1CO1.C=C.CC.O=CCCO.OCCCO
InChIInChI=1S/C3H8O2.C3H6O2.C2H4O.C2H6.C2H4/c2*4-2-1-3-5;1-2-3-1;2*1-2/h4-5H,1-3H2;2,5H,1,3H2;1-2H2;1-2H3;1-2H2
InChIKeyTWGYECJDUWEBLD-UHFFFAOYSA-N
XLogP0.77
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol?
The IUPAC name of ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol (CID 161004132) is ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol.
What is the SMILES notation for ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol?
The canonical SMILES for ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol is C1CO1.C=C.CC.O=CCCO.OCCCO.
What is the InChIKey of ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol?
The InChIKey is TWGYECJDUWEBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C3H6O2.C2H4O.C2H6.C2H4/c2*4-2-1-3-5;1-2-3-1;2*1-2/h4-5H,1-3H2;2,5H,1,3H2;1-2H2;1-2H3;1-2H2.
What are the key properties of ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol?
ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol has a molecular weight of 252.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol is sourced from PubChem (CID 161004132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).