(E)-3-(dihydroxymethoxy)prop-2-enal

C4H6O4 — CID 89229878

IUPAC(E)-3-(dihydroxymethoxy)prop-2-enal
SMILESO=C/C=C/OC(O)O
InChIInChI=1S/C4H6O4/c5-2-1-3-8-4(6)7/h1-4,6-7H/b3-1+
InChIKeyAVTYKUBQSDOYGF-HNQUOIGGSA-N
MW118.09 g/mol
LogP-1.02
Rot. Bonds3

About (E)-3-(dihydroxymethoxy)prop-2-enal

(E)-3-(dihydroxymethoxy)prop-2-enal (PubChem CID 89229878) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is (E)-3-(dihydroxymethoxy)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(dihydroxymethoxy)prop-2-enal
PubChem CID89229878
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name(E)-3-(dihydroxymethoxy)prop-2-enal
SMILESO=C/C=C/OC(O)O
InChIInChI=1S/C4H6O4/c5-2-1-3-8-4(6)7/h1-4,6-7H/b3-1+
InChIKeyAVTYKUBQSDOYGF-HNQUOIGGSA-N
XLogP-1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedial;copper
CID 174314977
(Z)-4-hydroxypent-2-enal
CID 89185005
4-hydroxy-5-(2-hydroxy-5-oxopent-3-enoxy)pent-2-enal
CID 174446542
4-(1-hydroxyethoxy)pent-2-enal
CID 123901188
3-oxoprop-1-enyl prop-2-enoate
CID 54470635
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
CID 102299127
(2E,4E)-5-methoxypenta-2,4-dienal
CID 15344962
2-methylprop-1-enoxymethanediol
CID 154411235
4-(2-methylprop-2-enoxy)but-2-enal
CID 85176253
4,6-dihydroxyhex-2-enal
CID 175147280
(E)-6-hydroxyhept-2-enal
CID 102460202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dihydroxymethoxy)prop-2-enal?
The IUPAC name of (E)-3-(dihydroxymethoxy)prop-2-enal (CID 89229878) is (E)-3-(dihydroxymethoxy)prop-2-enal.
What is the SMILES notation for (E)-3-(dihydroxymethoxy)prop-2-enal?
The canonical SMILES for (E)-3-(dihydroxymethoxy)prop-2-enal is O=C/C=C/OC(O)O.
What is the InChIKey of (E)-3-(dihydroxymethoxy)prop-2-enal?
The InChIKey is AVTYKUBQSDOYGF-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H6O4/c5-2-1-3-8-4(6)7/h1-4,6-7H/b3-1+.
What are the key properties of (E)-3-(dihydroxymethoxy)prop-2-enal?
(E)-3-(dihydroxymethoxy)prop-2-enal has a molecular weight of 118.09 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dihydroxymethoxy)prop-2-enal is sourced from PubChem (CID 89229878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).