2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal

C8H16O5 — CID 88845117

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
SMILESC=CC=O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H4O/c6-1-5(2-7,3-8)4-9;1-2-3-4/h6-9H,1-4H2;2-3H,1H2
InChIKeyLDSINNHLPFCWNV-UHFFFAOYSA-N
MW192.21 g/mol
LogP-1.69
Rot. Bonds5

About 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal

2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal (PubChem CID 88845117) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
PubChem CID88845117
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
SMILESC=CC=O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H4O/c6-1-5(2-7,3-8)4-9;1-2-3-4/h6-9H,1-4H2;2-3H,1H2
InChIKeyLDSINNHLPFCWNV-UHFFFAOYSA-N
XLogP-1.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
nickel;prop-2-enal
CID 57465256
bis(prop-2-enal);hydrate
CID 18686470
ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
CID 175094924
methanol;prop-2-enal;hydrate
CID 88804900

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal (CID 88845117) is 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal is C=CC=O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal?
The InChIKey is LDSINNHLPFCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H4O/c6-1-5(2-7,3-8)4-9;1-2-3-4/h6-9H,1-4H2;2-3H,1H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal?
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal has a molecular weight of 192.21 g/mol, XLogP of -1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal is sourced from PubChem (CID 88845117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).