2-isocyano-2-propylhexanedioic acid

C10H15NO4 — CID 70674421

IUPAC2-isocyano-2-propylhexanedioic acid
SMILES[C-]#[N+]C(CCC)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-6-10(11-2,9(14)15)7-4-5-8(12)13/h3-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZJTFCUIJUPORMH-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.78
Rot. Bonds7

About 2-isocyano-2-propylhexanedioic acid

2-isocyano-2-propylhexanedioic acid (PubChem CID 70674421) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-isocyano-2-propylhexanedioic acid.

Molecular Properties

Compound Name2-isocyano-2-propylhexanedioic acid
PubChem CID70674421
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-isocyano-2-propylhexanedioic acid
SMILES[C-]#[N+]C(CCC)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-6-10(11-2,9(14)15)7-4-5-8(12)13/h3-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZJTFCUIJUPORMH-UHFFFAOYSA-N
XLogP1.78
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dipentylhexanedioic acid
CID 87342784
4-methyl-4-propylheptanoic acid
CID 155199633
piperazine;tetradecanoic acid
CID 54603068
2-methyl-2-propylnonanedioic acid
CID 160508376
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
4,4-diethylheptanoic acid
CID 155796447
2-ethyl-2-propylnonanedioic acid
CID 162230582
bis(butane-1,1,1-triol);heptanoic acid
CID 174770865
pentanoic acid;stannane
CID 173249748
pentanoic acid;silver
CID 87285302
CID 159436476
CID 159436476

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-propylhexanedioic acid?
The IUPAC name of 2-isocyano-2-propylhexanedioic acid (CID 70674421) is 2-isocyano-2-propylhexanedioic acid.
What is the SMILES notation for 2-isocyano-2-propylhexanedioic acid?
The canonical SMILES for 2-isocyano-2-propylhexanedioic acid is [C-]#[N+]C(CCC)(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-isocyano-2-propylhexanedioic acid?
The InChIKey is ZJTFCUIJUPORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-6-10(11-2,9(14)15)7-4-5-8(12)13/h3-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-isocyano-2-propylhexanedioic acid?
2-isocyano-2-propylhexanedioic acid has a molecular weight of 213.23 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-propylhexanedioic acid is sourced from PubChem (CID 70674421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).