2-(3-methoxy-3-oxopropylidene)decanoic acid

C14H24O4 — CID 163065873

IUPAC2-(3-methoxy-3-oxopropylidene)decanoic acid
SMILESCCCCCCCCC(=CCC(=O)OC)C(=O)O
InChIInChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-12(14(16)17)10-11-13(15)18-2/h10H,3-9,11H2,1-2H3,(H,16,17)
InChIKeyJQHIGEBRVNAYST-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.31
Rot. Bonds10

About 2-(3-methoxy-3-oxopropylidene)decanoic acid

2-(3-methoxy-3-oxopropylidene)decanoic acid (PubChem CID 163065873) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropylidene)decanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropylidene)decanoic acid
PubChem CID163065873
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(3-methoxy-3-oxopropylidene)decanoic acid
SMILESCCCCCCCCC(=CCC(=O)OC)C(=O)O
InChIInChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-12(14(16)17)10-11-13(15)18-2/h10H,3-9,11H2,1-2H3,(H,16,17)
InChIKeyJQHIGEBRVNAYST-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.31
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-(3-methoxy-3-oxopropylidene)decanoic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropylidene)decanoic acid (CID 163065873) is 2-(3-methoxy-3-oxopropylidene)decanoic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropylidene)decanoic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropylidene)decanoic acid is CCCCCCCCC(=CCC(=O)OC)C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-oxopropylidene)decanoic acid?
The InChIKey is JQHIGEBRVNAYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-12(14(16)17)10-11-13(15)18-2/h10H,3-9,11H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-methoxy-3-oxopropylidene)decanoic acid?
2-(3-methoxy-3-oxopropylidene)decanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropylidene)decanoic acid is sourced from PubChem (CID 163065873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).