2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid

C11H16O6 — CID 91284220

IUPAC2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
SMILESCOCCC(CC(C)=O)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-7(12)5-8(3-4-17-2)9(11(15)16)6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBDDYVBNWKHHOBO-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.86
Rot. Bonds8

About 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid

2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid (PubChem CID 91284220) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid.

Molecular Properties

Compound Name2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
PubChem CID91284220
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
SMILESCOCCC(CC(C)=O)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-7(12)5-8(3-4-17-2)9(11(15)16)6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBDDYVBNWKHHOBO-UHFFFAOYSA-N
XLogP0.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid
CID 91537678
3-methoxypropanoic acid;yttrium
CID 87432975
4-hydroxybutan-2-one;3-methoxypropanoic acid
CID 162245301
2-nonan-5-ylidenebutanedioic acid
CID 54018496
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
6-methoxy-3-oxohexanoic acid
CID 57018252
2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
CID 123386475
acetic acid;2-methoxyethyl hypochlorite
CID 174503241
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid
CID 22289152
ethene;3-oxobutanoic acid
CID 160700842

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid?
The IUPAC name of 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid (CID 91284220) is 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid.
What is the SMILES notation for 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid?
The canonical SMILES for 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid is COCCC(CC(C)=O)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid?
The InChIKey is BDDYVBNWKHHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(12)5-8(3-4-17-2)9(11(15)16)6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid?
2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid is sourced from PubChem (CID 91284220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).