2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid

C12H10O4 — CID 141268834

IUPAC2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(=C=O)c1=C=O
InChIInChI=1S/C12H10O4/c1-2-9(12(15)16)10-5-3-4-8(6-13)11(10)7-14/h3-5,9H,2H2,1H3,(H,15,16)
InChIKeySRNWSMCFHBCDLU-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.73
Rot. Bonds3

About 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid

2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid (PubChem CID 141268834) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
PubChem CID141268834
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(=C=O)c1=C=O
InChIInChI=1S/C12H10O4/c1-2-9(12(15)16)10-5-3-4-8(6-13)11(10)7-14/h3-5,9H,2H2,1H3,(H,15,16)
InChIKeySRNWSMCFHBCDLU-UHFFFAOYSA-N
XLogP-0.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-[3-chloro-2-(methylamino)phenyl]butanoic acid
CID 145408218
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
2-[2-(dichloroamino)phenyl]butanoic acid
CID 87554426
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
2-(1-methylindol-7-yl)butanoic acid
CID 82614336
2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid
CID 175122701
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(2-methylthiophen-3-yl)butanoic acid
CID 102837236
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
CID 106988052
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid?
The IUPAC name of 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid (CID 141268834) is 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid.
What is the SMILES notation for 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid?
The canonical SMILES for 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid is CCC(C(=O)O)c1cccc(=C=O)c1=C=O.
What is the InChIKey of 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid?
The InChIKey is SRNWSMCFHBCDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-9(12(15)16)10-5-3-4-8(6-13)11(10)7-14/h3-5,9H,2H2,1H3,(H,15,16).
What are the key properties of 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid?
2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid has a molecular weight of 218.21 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid is sourced from PubChem (CID 141268834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).