but-1-ene;propane-1,2,3-triol;prop-2-enal

C10H20O4 — CID 158613098

IUPACbut-1-ene;propane-1,2,3-triol;prop-2-enal
SMILESC=CC=O.C=CCC.OCC(O)CO
InChIInChI=1S/C4H8.C3H8O3.C3H4O/c1-3-4-2;4-1-3(6)2-5;1-2-3-4/h3H,1,4H2,2H3;3-6H,1-2H2;2-3H,1H2
InChIKeyHXBOLLOADFDOPZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.29
Rot. Bonds4

About but-1-ene;propane-1,2,3-triol;prop-2-enal

but-1-ene;propane-1,2,3-triol;prop-2-enal (PubChem CID 158613098) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is but-1-ene;propane-1,2,3-triol;prop-2-enal.

Molecular Properties

Compound Namebut-1-ene;propane-1,2,3-triol;prop-2-enal
PubChem CID158613098
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namebut-1-ene;propane-1,2,3-triol;prop-2-enal
SMILESC=CC=O.C=CCC.OCC(O)CO
InChIInChI=1S/C4H8.C3H8O3.C3H4O/c1-3-4-2;4-1-3(6)2-5;1-2-3-4/h3H,1,4H2,2H3;3-6H,1-2H2;2-3H,1H2
InChIKeyHXBOLLOADFDOPZ-UHFFFAOYSA-N
XLogP0.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;prop-2-enal;urea
CID 158092381
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ethene;propane;propane-1,2,3-triol
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CID 87523216
barium(2+);ethanol;propane-1,2,3-triol;dichloride
CID 174856715
sodium;hydride;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 173191525
hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
CID 137407804
methanethiol;propane-1,2,3-triol
CID 19920877
methanol;prop-2-enal;hydrate
CID 88804900
2-methylpropane;prop-2-enal
CID 174892552
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
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CID 163704230

Frequently Asked Questions

What is the IUPAC name of but-1-ene;propane-1,2,3-triol;prop-2-enal?
The IUPAC name of but-1-ene;propane-1,2,3-triol;prop-2-enal (CID 158613098) is but-1-ene;propane-1,2,3-triol;prop-2-enal.
What is the SMILES notation for but-1-ene;propane-1,2,3-triol;prop-2-enal?
The canonical SMILES for but-1-ene;propane-1,2,3-triol;prop-2-enal is C=CC=O.C=CCC.OCC(O)CO.
What is the InChIKey of but-1-ene;propane-1,2,3-triol;prop-2-enal?
The InChIKey is HXBOLLOADFDOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C3H8O3.C3H4O/c1-3-4-2;4-1-3(6)2-5;1-2-3-4/h3H,1,4H2,2H3;3-6H,1-2H2;2-3H,1H2.
What are the key properties of but-1-ene;propane-1,2,3-triol;prop-2-enal?
but-1-ene;propane-1,2,3-triol;prop-2-enal has a molecular weight of 204.27 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;propane-1,2,3-triol;prop-2-enal is sourced from PubChem (CID 158613098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).