2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate

C9H12O6 — CID 157483884

IUPAC2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OCOC(=O)C(O)C=C
InChIInChI=1S/C9H12O6/c1-3-6(10)8(12)14-5-15-9(13)7(11)4-2/h3-4,6-7,10-11H,1-2,5H2
InChIKeyBWMBSPFTNFOZEU-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.88
Rot. Bonds6

About 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate

2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate (PubChem CID 157483884) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate.

Molecular Properties

Compound Name2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
PubChem CID157483884
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OCOC(=O)C(O)C=C
InChIInChI=1S/C9H12O6/c1-3-6(10)8(12)14-5-15-9(13)7(11)4-2/h3-4,6-7,10-11H,1-2,5H2
InChIKeyBWMBSPFTNFOZEU-UHFFFAOYSA-N
XLogP-0.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
CID 87784582
2-hydroxy-2-methylbut-3-enoic acid;methyl 2-hydroxybut-3-enoate
CID 158597437
2-(2,2-diaminoethoxy)ethane-1,1-diamine;prop-2-enoic acid
CID 88526263
(2-amino-1-hydroxy-2-oxoethyl) prop-2-enoate
CID 87299763
hepta-1,6-dien-3-yl prop-2-enoate
CID 15319642
prop-2-enamide;ruthenium
CID 90254548
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione
CID 118655552
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate?
The IUPAC name of 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate (CID 157483884) is 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate.
What is the SMILES notation for 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate?
The canonical SMILES for 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate is C=CC(O)C(=O)OCOC(=O)C(O)C=C.
What is the InChIKey of 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate?
The InChIKey is BWMBSPFTNFOZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-6(10)8(12)14-5-15-9(13)7(11)4-2/h3-4,6-7,10-11H,1-2,5H2.
What are the key properties of 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate?
2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate has a molecular weight of 216.19 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate is sourced from PubChem (CID 157483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).