2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid

C12H20O4 — CID 88520456

IUPAC2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
SMILESCCOC(=O)C(CC)(CC=C(C)C)C(=O)O
InChIInChI=1S/C12H20O4/c1-5-12(10(13)14,8-7-9(3)4)11(15)16-6-2/h7H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyWYAQAIZLEFTGCS-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds6

About 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid

2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid (PubChem CID 88520456) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
PubChem CID88520456
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
SMILESCCOC(=O)C(CC)(CC=C(C)C)C(=O)O
InChIInChI=1S/C12H20O4/c1-5-12(10(13)14,8-7-9(3)4)11(15)16-6-2/h7H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyWYAQAIZLEFTGCS-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
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

CID 162397637
CID 162397637
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
CID 87388198
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate
CID 132523167
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 103974538
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid (CID 88520456) is 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid is CCOC(=O)C(CC)(CC=C(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid?
The InChIKey is WYAQAIZLEFTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-12(10(13)14,8-7-9(3)4)11(15)16-6-2/h7H,5-6,8H2,1-4H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid?
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid is sourced from PubChem (CID 88520456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).