2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid

C10H18O3 — CID 77100608

IUPAC2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
SMILESCCC(=CCOC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O3/c1-5-8(9(11)12)6-7-13-10(2,3)4/h6H,5,7H2,1-4H3,(H,11,12)
InChIKeyCZDCUWRKPVESLZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.22
Rot. Bonds4

About 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid

2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid (PubChem CID 77100608) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
PubChem CID77100608
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
SMILESCCC(=CCOC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O3/c1-5-8(9(11)12)6-7-13-10(2,3)4/h6H,5,7H2,1-4H3,(H,11,12)
InChIKeyCZDCUWRKPVESLZ-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid (CID 77100608) is 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid is CCC(=CCOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid?
The InChIKey is CZDCUWRKPVESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8(9(11)12)6-7-13-10(2,3)4/h6H,5,7H2,1-4H3,(H,11,12).
What are the key properties of 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid?
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid is sourced from PubChem (CID 77100608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).