3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid

C12H18O5 — CID 87076991

IUPAC3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid
SMILESC=C(COC(CC)(CC)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O5/c1-5-12(6-2,9(4)11(15)16)17-7-8(3)10(13)14/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNKBALSAIHRVLBD-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.84
Rot. Bonds8

About 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid

3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid (PubChem CID 87076991) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid
PubChem CID87076991
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid
SMILESC=C(COC(CC)(CC)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O5/c1-5-12(6-2,9(4)11(15)16)17-7-8(3)10(13)14/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNKBALSAIHRVLBD-UHFFFAOYSA-N
XLogP1.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid?
The IUPAC name of 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid (CID 87076991) is 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid.
What is the SMILES notation for 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid?
The canonical SMILES for 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid is C=C(COC(CC)(CC)C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid?
The InChIKey is NKBALSAIHRVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-12(6-2,9(4)11(15)16)17-7-8(3)10(13)14/h3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid?
3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid is sourced from PubChem (CID 87076991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).