prop-2-enyl 4-hydroxy-3-methylbut-3-enoate

C8H12O3 — CID 173153016

IUPACprop-2-enyl 4-hydroxy-3-methylbut-3-enoate
SMILESC=CCOC(=O)CC(C)=CO
InChIInChI=1S/C8H12O3/c1-3-4-11-8(10)5-7(2)6-9/h3,6,9H,1,4-5H2,2H3
InChIKeyQSHYMPUSGIMBBW-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.57
Rot. Bonds4

About prop-2-enyl 4-hydroxy-3-methylbut-3-enoate

prop-2-enyl 4-hydroxy-3-methylbut-3-enoate (PubChem CID 173153016) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is prop-2-enyl 4-hydroxy-3-methylbut-3-enoate.

Molecular Properties

Compound Nameprop-2-enyl 4-hydroxy-3-methylbut-3-enoate
PubChem CID173153016
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameprop-2-enyl 4-hydroxy-3-methylbut-3-enoate
SMILESC=CCOC(=O)CC(C)=CO
InChIInChI=1S/C8H12O3/c1-3-4-11-8(10)5-7(2)6-9/h3,6,9H,1,4-5H2,2H3
InChIKeyQSHYMPUSGIMBBW-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
propan-2-one;prop-2-enyl propanoate
CID 174904905
prop-2-enyl 3-ethyliminobutanoate
CID 139895353
CID 87856931
CID 87856931
azane;prop-2-enyl propanoate
CID 87729437
bis(prop-2-enyl) propanedioate;deca-1,9-diene
CID 174429542
4-prop-2-enoxypent-3-en-2-one
CID 71367685
chloromethane;prop-2-enyl propanoate
CID 174815872
azane;prop-2-enyl but-3-enoate
CID 88514758
bis(prop-2-enyl) 3-aminohex-3-enedioate
CID 139710356
prop-2-enyl 3-chloro-4-oxopentanoate
CID 87737701
prop-2-enyl 3-hydroxybutanoate
CID 14360290

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-hydroxy-3-methylbut-3-enoate?
The IUPAC name of prop-2-enyl 4-hydroxy-3-methylbut-3-enoate (CID 173153016) is prop-2-enyl 4-hydroxy-3-methylbut-3-enoate.
What is the SMILES notation for prop-2-enyl 4-hydroxy-3-methylbut-3-enoate?
The canonical SMILES for prop-2-enyl 4-hydroxy-3-methylbut-3-enoate is C=CCOC(=O)CC(C)=CO.
What is the InChIKey of prop-2-enyl 4-hydroxy-3-methylbut-3-enoate?
The InChIKey is QSHYMPUSGIMBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-11-8(10)5-7(2)6-9/h3,6,9H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 4-hydroxy-3-methylbut-3-enoate?
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-hydroxy-3-methylbut-3-enoate is sourced from PubChem (CID 173153016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).