3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid

C10H18O4 — CID 77005567

IUPAC3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COCCOC(C)C
InChIInChI=1S/C10H18O4/c1-8(2)14-5-4-13-7-9(3)6-10(11)12/h6,8H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyOOORHWWAGPIDTO-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.46
Rot. Bonds7

About 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid

3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid (PubChem CID 77005567) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid
PubChem CID77005567
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COCCOC(C)C
InChIInChI=1S/C10H18O4/c1-8(2)14-5-4-13-7-9(3)6-10(11)12/h6,8H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyOOORHWWAGPIDTO-UHFFFAOYSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.46
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

(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
1-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-one
CID 170040791
4-hexoxy-3-methylbut-2-enoic acid
CID 77005513
3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
CID 163475456
2-[2-(2-propan-2-yloxyethoxy)ethoxy]acetyl chloride
CID 71371862
N,N-dimethyl-2-(2-propan-2-yloxyethoxy)acetamide
CID 172604090
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanoic acid
CID 87458033
ethyl 2-(2-propan-2-yloxyethoxy)acetate
CID 43119673
2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 87184275
2-[2-(1-aminoethoxy)ethoxy]acetic acid
CID 19037384
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoate
CID 77075097

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid (CID 77005567) is 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid is CC(=CC(=O)O)COCCOC(C)C.
What is the InChIKey of 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid?
The InChIKey is OOORHWWAGPIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(2)14-5-4-13-7-9(3)6-10(11)12/h6,8H,4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid?
3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoic acid is sourced from PubChem (CID 77005567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).