2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid

C12H20O4 — CID 103973920

IUPAC2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
SMILESC=CCC(CC(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-7-12(10(13)14,8-9(3)4)11(15)16-6-2/h5,9H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyAAMOOWVTLFRRBD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds7

About 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid

2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid (PubChem CID 103973920) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
PubChem CID103973920
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
SMILESC=CCC(CC(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-7-12(10(13)14,8-9(3)4)11(15)16-6-2/h5,9H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyAAMOOWVTLFRRBD-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
CID 88762179
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid (CID 103973920) is 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid is C=CCC(CC(C)C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid?
The InChIKey is AAMOOWVTLFRRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-12(10(13)14,8-9(3)4)11(15)16-6-2/h5,9H,1,6-8H2,2-4H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid?
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid is sourced from PubChem (CID 103973920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).