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

C9H16O3 — CID 87673083

IUPAC3-ethoxy-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)(CC)OCC
InChIInChI=1S/C9H16O3/c1-5-9(4,12-6-2)7(3)8(10)11/h3,5-6H2,1-2,4H3,(H,10,11)
InChIKeyXKUDCTCUDNIBOB-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds5

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

3-ethoxy-3-methyl-2-methylidenepentanoic acid (PubChem CID 87673083) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-ethoxy-3-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-methyl-2-methylidenepentanoic acid
PubChem CID87673083
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-ethoxy-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)(CC)OCC
InChIInChI=1S/C9H16O3/c1-5-9(4,12-6-2)7(3)8(10)11/h3,5-6H2,1-2,4H3,(H,10,11)
InChIKeyXKUDCTCUDNIBOB-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethoxy-3-methyl-2-methylidenepentanoic acid?
The IUPAC name of 3-ethoxy-3-methyl-2-methylidenepentanoic acid (CID 87673083) is 3-ethoxy-3-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for 3-ethoxy-3-methyl-2-methylidenepentanoic acid?
The canonical SMILES for 3-ethoxy-3-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(C)(CC)OCC.
What is the InChIKey of 3-ethoxy-3-methyl-2-methylidenepentanoic acid?
The InChIKey is XKUDCTCUDNIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(4,12-6-2)7(3)8(10)11/h3,5-6H2,1-2,4H3,(H,10,11).
What are the key properties of 3-ethoxy-3-methyl-2-methylidenepentanoic acid?
3-ethoxy-3-methyl-2-methylidenepentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 87673083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).