2-(triethoxymethyl)pent-2-enoic acid

C12H22O5 — CID 87142709

IUPAC2-(triethoxymethyl)pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(OCC)(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-9-10(11(13)14)12(15-6-2,16-7-3)17-8-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyPOSDJZUFCSLBSX-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.17
Rot. Bonds9

About 2-(triethoxymethyl)pent-2-enoic acid

2-(triethoxymethyl)pent-2-enoic acid (PubChem CID 87142709) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(triethoxymethyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-(triethoxymethyl)pent-2-enoic acid
PubChem CID87142709
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-(triethoxymethyl)pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(OCC)(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-9-10(11(13)14)12(15-6-2,16-7-3)17-8-4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyPOSDJZUFCSLBSX-UHFFFAOYSA-N
XLogP2.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-tert-butylpent-2-enoate
CID 174841205
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
2-hydroxypent-2-enoic acid
CID 20977155
methyl 4,4,4-triethoxy-3-oxobutanoate;zirconium
CID 160630271
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
2-tert-butylpent-2-eneperoxoic acid
CID 163286006
2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
CID 70869340
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
2-cyanopent-2-enoic acid
CID 53421663
3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
CID 173483073
(Z)-1-hydroxy-1-oxopent-2-en-2-olate
CID 54687411
acetic acid;1,1,1-triethoxyethane
CID 90101940

Frequently Asked Questions

What is the IUPAC name of 2-(triethoxymethyl)pent-2-enoic acid?
The IUPAC name of 2-(triethoxymethyl)pent-2-enoic acid (CID 87142709) is 2-(triethoxymethyl)pent-2-enoic acid.
What is the SMILES notation for 2-(triethoxymethyl)pent-2-enoic acid?
The canonical SMILES for 2-(triethoxymethyl)pent-2-enoic acid is CCC=C(C(=O)O)C(OCC)(OCC)OCC.
What is the InChIKey of 2-(triethoxymethyl)pent-2-enoic acid?
The InChIKey is POSDJZUFCSLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-9-10(11(13)14)12(15-6-2,16-7-3)17-8-4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 2-(triethoxymethyl)pent-2-enoic acid?
2-(triethoxymethyl)pent-2-enoic acid has a molecular weight of 246.30 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triethoxymethyl)pent-2-enoic acid is sourced from PubChem (CID 87142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).