(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid

C13H19NO4 — CID 146222272

IUPAC(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
SMILESCCCCCC/C(C(=O)O)=C(\C#N)C(=O)C(C)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-7-10(13(17)18)11(8-14)12(16)9(2)15/h9,15H,3-7H2,1-2H3,(H,17,18)/b11-10-
InChIKeyIPFCUZLCGONDTQ-KHPPLWFESA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds8

About (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid

(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid (PubChem CID 146222272) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid.

Molecular Properties

Compound Name(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
PubChem CID146222272
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
SMILESCCCCCC/C(C(=O)O)=C(\C#N)C(=O)C(C)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-7-10(13(17)18)11(8-14)12(16)9(2)15/h9,15H,3-7H2,1-2H3,(H,17,18)/b11-10-
InChIKeyIPFCUZLCGONDTQ-KHPPLWFESA-N
XLogP1.81
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-cyanopropylidene)octanoic acid
CID 87122961
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(E)-3-cyano-2-ethylnon-2-enoic acid
CID 87122960
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
henicosanoyl cyanide
CID 54273514
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
2-hydroxyicosan-3-one
CID 57023276
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid?
The IUPAC name of (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid (CID 146222272) is (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid.
What is the SMILES notation for (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid?
The canonical SMILES for (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid is CCCCCC/C(C(=O)O)=C(\C#N)C(=O)C(C)O.
What is the InChIKey of (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid?
The InChIKey is IPFCUZLCGONDTQ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-6-7-10(13(17)18)11(8-14)12(16)9(2)15/h9,15H,3-7H2,1-2H3,(H,17,18)/b11-10-.
What are the key properties of (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid?
(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid is sourced from PubChem (CID 146222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).