5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid

C11H12O7 — CID 122201306

IUPAC5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid
SMILESO=C(O)/C=C1/OC(=O)C(CCCCC(=O)O)=C1O
InChIInChI=1S/C11H12O7/c12-8(13)4-2-1-3-6-10(16)7(5-9(14)15)18-11(6)17/h5,16H,1-4H2,(H,12,13)(H,14,15)/b7-5+
InChIKeyMGCQOGPQJCIIGF-FNORWQNLSA-N
MW256.21 g/mol
LogP0.97
Rot. Bonds6

About 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid

5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid (PubChem CID 122201306) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid
PubChem CID122201306
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid
SMILESO=C(O)/C=C1/OC(=O)C(CCCCC(=O)O)=C1O
InChIInChI=1S/C11H12O7/c12-8(13)4-2-1-3-6-10(16)7(5-9(14)15)18-11(6)17/h5,16H,1-4H2,(H,12,13)(H,14,15)/b7-5+
InChIKeyMGCQOGPQJCIIGF-FNORWQNLSA-N
XLogP0.97
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid
CID 175810439
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid?
The IUPAC name of 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid (CID 122201306) is 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid?
The canonical SMILES for 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid is O=C(O)/C=C1/OC(=O)C(CCCCC(=O)O)=C1O.
What is the InChIKey of 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid?
The InChIKey is MGCQOGPQJCIIGF-FNORWQNLSA-N. The full InChI is InChI=1S/C11H12O7/c12-8(13)4-2-1-3-6-10(16)7(5-9(14)15)18-11(6)17/h5,16H,1-4H2,(H,12,13)(H,14,15)/b7-5+.
What are the key properties of 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid?
5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid has a molecular weight of 256.21 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid is sourced from PubChem (CID 122201306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).