2-(isocyanomethylidene)octanoic acid

C10H15NO2 — CID 54225188

IUPAC2-(isocyanomethylidene)octanoic acid
SMILES[C-]#[N+]C=C(CCCCCC)C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-4-5-6-7-9(8-11-2)10(12)13/h8H,3-7H2,1H3,(H,12,13)
InChIKeyQFIUQINJPXJLGQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.84
Rot. Bonds6

About 2-(isocyanomethylidene)octanoic acid

2-(isocyanomethylidene)octanoic acid (PubChem CID 54225188) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(isocyanomethylidene)octanoic acid.

Molecular Properties

Compound Name2-(isocyanomethylidene)octanoic acid
PubChem CID54225188
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-(isocyanomethylidene)octanoic acid
SMILES[C-]#[N+]C=C(CCCCCC)C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-4-5-6-7-9(8-11-2)10(12)13/h8H,3-7H2,1H3,(H,12,13)
InChIKeyQFIUQINJPXJLGQ-UHFFFAOYSA-N
XLogP2.84
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(isocyanomethylidene)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

(2Z)-2-ethylideneicosanoic acid
CID 130276561
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
acetic acid;2-ethylideneheptanoic acid
CID 161103841
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
2-octylpent-2-enedioic acid
CID 78151404
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
2-carboxyoct-1-enyl-hydroxy-oxophosphanium
CID 173403796
formic acid;icosanoic acid
CID 161473849
icosane;oxalic acid
CID 175691290

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethylidene)octanoic acid?
The IUPAC name of 2-(isocyanomethylidene)octanoic acid (CID 54225188) is 2-(isocyanomethylidene)octanoic acid.
What is the SMILES notation for 2-(isocyanomethylidene)octanoic acid?
The canonical SMILES for 2-(isocyanomethylidene)octanoic acid is [C-]#[N+]C=C(CCCCCC)C(=O)O.
What is the InChIKey of 2-(isocyanomethylidene)octanoic acid?
The InChIKey is QFIUQINJPXJLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-5-6-7-9(8-11-2)10(12)13/h8H,3-7H2,1H3,(H,12,13).
What are the key properties of 2-(isocyanomethylidene)octanoic acid?
2-(isocyanomethylidene)octanoic acid has a molecular weight of 181.24 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethylidene)octanoic acid is sourced from PubChem (CID 54225188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).