2-ethylidene-3-methylpentanoic acid

C8H14O2 — CID 53446763

IUPAC2-ethylidene-3-methylpentanoic acid
SMILESCC=C(C(=O)O)C(C)CC
InChIInChI=1S/C8H14O2/c1-4-6(3)7(5-2)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)
InChIKeyYIFYGGLCDJVDRU-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds3

About 2-ethylidene-3-methylpentanoic acid

2-ethylidene-3-methylpentanoic acid (PubChem CID 53446763) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-ethylidene-3-methylpentanoic acid.

Molecular Properties

Compound Name2-ethylidene-3-methylpentanoic acid
PubChem CID53446763
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-ethylidene-3-methylpentanoic acid
SMILESCC=C(C(=O)O)C(C)CC
InChIInChI=1S/C8H14O2/c1-4-6(3)7(5-2)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)
InChIKeyYIFYGGLCDJVDRU-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethylidene-3-methylpentanoic acid?
The IUPAC name of 2-ethylidene-3-methylpentanoic acid (CID 53446763) is 2-ethylidene-3-methylpentanoic acid.
What is the SMILES notation for 2-ethylidene-3-methylpentanoic acid?
The canonical SMILES for 2-ethylidene-3-methylpentanoic acid is CC=C(C(=O)O)C(C)CC.
What is the InChIKey of 2-ethylidene-3-methylpentanoic acid?
The InChIKey is YIFYGGLCDJVDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(3)7(5-2)8(9)10/h5-6H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-ethylidene-3-methylpentanoic acid?
2-ethylidene-3-methylpentanoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-methylpentanoic acid is sourced from PubChem (CID 53446763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).