methyl 2-(hydroxymethyl)penta-2,3,4-trienoate

C7H8O3 — CID 174808443

IUPACmethyl 2-(hydroxymethyl)penta-2,3,4-trienoate
SMILESC=C=C=C(CO)C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-4-6(5-8)7(9)10-2/h8H,1,5H2,2H3
InChIKeyUSMDGXLKOVLJAM-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.02
Rot. Bonds2

About methyl 2-(hydroxymethyl)penta-2,3,4-trienoate

methyl 2-(hydroxymethyl)penta-2,3,4-trienoate (PubChem CID 174808443) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)penta-2,3,4-trienoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)penta-2,3,4-trienoate
PubChem CID174808443
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl 2-(hydroxymethyl)penta-2,3,4-trienoate
SMILESC=C=C=C(CO)C(=O)OC
InChIInChI=1S/C7H8O3/c1-3-4-6(5-8)7(9)10-2/h8H,1,5H2,2H3
InChIKeyUSMDGXLKOVLJAM-UHFFFAOYSA-N
XLogP0.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
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methyl 3-methyl-2-methylidenebutanoate
CID 534902
methyl 2-bromo-3-oxoprop-2-enoate
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hydron;methyl 2-methylidenebutanoate
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CID 102061345

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)penta-2,3,4-trienoate?
The IUPAC name of methyl 2-(hydroxymethyl)penta-2,3,4-trienoate (CID 174808443) is methyl 2-(hydroxymethyl)penta-2,3,4-trienoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)penta-2,3,4-trienoate?
The canonical SMILES for methyl 2-(hydroxymethyl)penta-2,3,4-trienoate is C=C=C=C(CO)C(=O)OC.
What is the InChIKey of methyl 2-(hydroxymethyl)penta-2,3,4-trienoate?
The InChIKey is USMDGXLKOVLJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-4-6(5-8)7(9)10-2/h8H,1,5H2,2H3.
What are the key properties of methyl 2-(hydroxymethyl)penta-2,3,4-trienoate?
methyl 2-(hydroxymethyl)penta-2,3,4-trienoate has a molecular weight of 140.14 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)penta-2,3,4-trienoate is sourced from PubChem (CID 174808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).