2-methylidene-4-octoxy-4-oxobutanoic acid

C13H22O4 — CID 14239884

IUPAC2-methylidene-4-octoxy-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyKBASUIDPDITQHT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds10

About 2-methylidene-4-octoxy-4-oxobutanoic acid

2-methylidene-4-octoxy-4-oxobutanoic acid (PubChem CID 14239884) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-methylidene-4-octoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-octoxy-4-oxobutanoic acid
PubChem CID14239884
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-methylidene-4-octoxy-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyKBASUIDPDITQHT-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methylidene-4-octoxy-4-oxobutanoic acid?
The IUPAC name of 2-methylidene-4-octoxy-4-oxobutanoic acid (CID 14239884) is 2-methylidene-4-octoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-methylidene-4-octoxy-4-oxobutanoic acid?
The canonical SMILES for 2-methylidene-4-octoxy-4-oxobutanoic acid is C=C(CC(=O)OCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methylidene-4-octoxy-4-oxobutanoic acid?
The InChIKey is KBASUIDPDITQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16).
What are the key properties of 2-methylidene-4-octoxy-4-oxobutanoic acid?
2-methylidene-4-octoxy-4-oxobutanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-octoxy-4-oxobutanoic acid is sourced from PubChem (CID 14239884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).