2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid

C14H22O6 — CID 23652018

IUPAC2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCCC(=O)OC)C(=O)O
InChIInChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19)
InChIKeyIOUNJEVHPQCKKE-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.23
Rot. Bonds11

About 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid

2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid (PubChem CID 23652018) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid
PubChem CID23652018
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCCC(=O)OC)C(=O)O
InChIInChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19)
InChIKeyIOUNJEVHPQCKKE-UHFFFAOYSA-N
XLogP2.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid (CID 23652018) is 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCCCCCC(=O)OC)C(=O)O.
What is the InChIKey of 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid?
The InChIKey is IOUNJEVHPQCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid?
2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid has a molecular weight of 286.32 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 23652018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).