2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid

C12H22O4 — CID 106446591

IUPAC2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
SMILESCCC(=CCOCCOCC(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-11(12(13)14)5-6-15-7-8-16-9-10(2)3/h5,10H,4,6-9H2,1-3H3,(H,13,14)
InChIKeyHHVUIRZUFKVOLB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.10
Rot. Bonds9

About 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid

2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid (PubChem CID 106446591) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
PubChem CID106446591
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
SMILESCCC(=CCOCCOCC(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-4-11(12(13)14)5-6-15-7-8-16-9-10(2)3/h5,10H,4,6-9H2,1-3H3,(H,13,14)
InChIKeyHHVUIRZUFKVOLB-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl aconitate (mixed esters)
CID 20831806
1-Propene-1,2,3-tricarboxylic acid, 1-ethyl ester, (1Z)-
CID 25088425
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 73197366
(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
CID 154812459
6-(6-Acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
CID 163017660
17-Acetoxyisogutiesolbriolide
CID 163184439
17-Acetoxygutiesolbriolide
CID 163184440
Oleaxillaric acid
CID 163184469
ethyl (E)-2-propan-2-ylbut-2-enoate
CID 10986488
ethyl (E)-6-hydroxy-2-methylhex-2-enoate
CID 11715252
diethyl (Z)-2-propan-2-ylbut-2-enedioate
CID 12644245

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid (CID 106446591) is 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid is CCC(=CCOCCOCC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid?
The InChIKey is HHVUIRZUFKVOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-11(12(13)14)5-6-15-7-8-16-9-10(2)3/h5,10H,4,6-9H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid?
2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid is sourced from PubChem (CID 106446591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).