4-ethenoxy-3-methyl-2-methylidenebutanoic acid

C8H12O3 — CID 123882993

IUPAC4-ethenoxy-3-methyl-2-methylidenebutanoic acid
SMILESC=COCC(C)C(=C)C(=O)O
InChIInChI=1S/C8H12O3/c1-4-11-5-6(2)7(3)8(9)10/h4,6H,1,3,5H2,2H3,(H,9,10)
InChIKeyIMZCQEAANAMVDV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.42
Rot. Bonds5

About 4-ethenoxy-3-methyl-2-methylidenebutanoic acid

4-ethenoxy-3-methyl-2-methylidenebutanoic acid (PubChem CID 123882993) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-ethenoxy-3-methyl-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-ethenoxy-3-methyl-2-methylidenebutanoic acid
PubChem CID123882993
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-ethenoxy-3-methyl-2-methylidenebutanoic acid
SMILESC=COCC(C)C(=C)C(=O)O
InChIInChI=1S/C8H12O3/c1-4-11-5-6(2)7(3)8(9)10/h4,6H,1,3,5H2,2H3,(H,9,10)
InChIKeyIMZCQEAANAMVDV-UHFFFAOYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
1-ethenoxy-2-methylpropane;methanol
CID 174857186
butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid
CID 154254215
4-(ethenoxymethyl)-2-methylhex-2-enoic acid
CID 91368270
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
4-(2-ethenoxyethoxy)-2-methylpent-2-enoic acid
CID 173009851
acetic acid;3-(ethenoxymethyl)heptane
CID 174888380

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-3-methyl-2-methylidenebutanoic acid?
The IUPAC name of 4-ethenoxy-3-methyl-2-methylidenebutanoic acid (CID 123882993) is 4-ethenoxy-3-methyl-2-methylidenebutanoic acid.
What is the SMILES notation for 4-ethenoxy-3-methyl-2-methylidenebutanoic acid?
The canonical SMILES for 4-ethenoxy-3-methyl-2-methylidenebutanoic acid is C=COCC(C)C(=C)C(=O)O.
What is the InChIKey of 4-ethenoxy-3-methyl-2-methylidenebutanoic acid?
The InChIKey is IMZCQEAANAMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-11-5-6(2)7(3)8(9)10/h4,6H,1,3,5H2,2H3,(H,9,10).
What are the key properties of 4-ethenoxy-3-methyl-2-methylidenebutanoic acid?
4-ethenoxy-3-methyl-2-methylidenebutanoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-3-methyl-2-methylidenebutanoic acid is sourced from PubChem (CID 123882993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).