methyl (E)-3-hydroxy-2-methylidenehex-4-enoate

C8H12O3 — CID 10261318

IUPACmethyl (E)-3-hydroxy-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(O)/C=C/C
InChIInChI=1S/C8H12O3/c1-4-5-7(9)6(2)8(10)11-3/h4-5,7,9H,2H2,1,3H3/b5-4+
InChIKeyHXKXWULFOVTYRR-SNAWJCMRSA-N
MW156.18 g/mol
LogP0.65
Rot. Bonds3

About methyl (E)-3-hydroxy-2-methylidenehex-4-enoate

methyl (E)-3-hydroxy-2-methylidenehex-4-enoate (PubChem CID 10261318) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-methylidenehex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-methylidenehex-4-enoate
PubChem CID10261318
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-3-hydroxy-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(O)/C=C/C
InChIInChI=1S/C8H12O3/c1-4-5-7(9)6(2)8(10)11-3/h4-5,7,9H,2H2,1,3H3/b5-4+
InChIKeyHXKXWULFOVTYRR-SNAWJCMRSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-methylidenehex-4-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-methylidenehex-4-enoate (CID 10261318) is methyl (E)-3-hydroxy-2-methylidenehex-4-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-methylidenehex-4-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-methylidenehex-4-enoate is C=C(C(=O)OC)C(O)/C=C/C.
What is the InChIKey of methyl (E)-3-hydroxy-2-methylidenehex-4-enoate?
The InChIKey is HXKXWULFOVTYRR-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-7(9)6(2)8(10)11-3/h4-5,7,9H,2H2,1,3H3/b5-4+.
What are the key properties of methyl (E)-3-hydroxy-2-methylidenehex-4-enoate?
methyl (E)-3-hydroxy-2-methylidenehex-4-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-methylidenehex-4-enoate is sourced from PubChem (CID 10261318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).