(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate

C10H16O5 — CID 158764825

IUPAC(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
SMILESC/C=C/C(=O)O.C=CC(=O)OCCCO
InChIInChI=1S/C6H10O3.C4H6O2/c1-2-6(8)9-5-3-4-7;1-2-3-4(5)6/h2,7H,1,3-5H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyIPCWTALQCRIHLP-ZPYUXNTASA-N
MW216.23 g/mol
LogP0.75
Rot. Bonds5

About (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate

(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate (PubChem CID 158764825) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate.

Molecular Properties

Compound Name(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
PubChem CID158764825
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
SMILESC/C=C/C(=O)O.C=CC(=O)OCCCO
InChIInChI=1S/C6H10O3.C4H6O2/c1-2-6(8)9-5-3-4-7;1-2-3-4(5)6/h2,7H,1,3-5H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyIPCWTALQCRIHLP-ZPYUXNTASA-N
XLogP0.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl prop-2-enoate;methyl but-2-enoate
CID 87743393
but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 173080740

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate?
The IUPAC name of (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate (CID 158764825) is (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate.
What is the SMILES notation for (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate?
The canonical SMILES for (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate is C/C=C/C(=O)O.C=CC(=O)OCCCO.
What is the InChIKey of (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate?
The InChIKey is IPCWTALQCRIHLP-ZPYUXNTASA-N. The full InChI is InChI=1S/C6H10O3.C4H6O2/c1-2-6(8)9-5-3-4-7;1-2-3-4(5)6/h2,7H,1,3-5H2;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate?
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 158764825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).