5-ethoxy-3-methyl-2-methylidenepentanoic acid

C9H16O3 — CID 19068391

IUPAC5-ethoxy-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)CCOCC
InChIInChI=1S/C9H16O3/c1-4-12-6-5-7(2)8(3)9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyWJJMCESNGRMRHQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.69
Rot. Bonds6

About 5-ethoxy-3-methyl-2-methylidenepentanoic acid

5-ethoxy-3-methyl-2-methylidenepentanoic acid (PubChem CID 19068391) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-ethoxy-3-methyl-2-methylidenepentanoic acid
PubChem CID19068391
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-ethoxy-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)CCOCC
InChIInChI=1S/C9H16O3/c1-4-12-6-5-7(2)8(3)9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyWJJMCESNGRMRHQ-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-2-methylidenepentanoic acid?
The IUPAC name of 5-ethoxy-3-methyl-2-methylidenepentanoic acid (CID 19068391) is 5-ethoxy-3-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for 5-ethoxy-3-methyl-2-methylidenepentanoic acid?
The canonical SMILES for 5-ethoxy-3-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(C)CCOCC.
What is the InChIKey of 5-ethoxy-3-methyl-2-methylidenepentanoic acid?
The InChIKey is WJJMCESNGRMRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-6-5-7(2)8(3)9(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 5-ethoxy-3-methyl-2-methylidenepentanoic acid?
5-ethoxy-3-methyl-2-methylidenepentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 19068391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).