ethane;hexanoic acid;isocyanic acid

C10H20N2O4 — CID 173114649

IUPACethane;hexanoic acid;isocyanic acid
SMILESCC.CCCCCC(=O)O.N=C=O.N=C=O
InChIInChI=1S/C6H12O2.C2H6.2CHNO/c1-2-3-4-5-6(7)8;1-2;2*2-1-3/h2-5H2,1H3,(H,7,8);1-2H3;2*2H
InChIKeyFKCXMNHOIUEFJY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.48
Rot. Bonds4

About ethane;hexanoic acid;isocyanic acid

ethane;hexanoic acid;isocyanic acid (PubChem CID 173114649) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethane;hexanoic acid;isocyanic acid.

Molecular Properties

Compound Nameethane;hexanoic acid;isocyanic acid
PubChem CID173114649
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Nameethane;hexanoic acid;isocyanic acid
SMILESCC.CCCCCC(=O)O.N=C=O.N=C=O
InChIInChI=1S/C6H12O2.C2H6.2CHNO/c1-2-3-4-5-6(7)8;1-2;2*2-1-3/h2-5H2,1H3,(H,7,8);1-2H3;2*2H
InChIKeyFKCXMNHOIUEFJY-UHFFFAOYSA-N
XLogP2.48
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;tricosanoic acid
CID 162218172
ethane;bis(tetradecanoic acid)
CID 160722701
ethane;hexanoic acid;iron
CID 174605607
dodecanoic acid;nitroxyl
CID 175410517
ethane;methane;octadecanoic acid
CID 160893009
decanoic acid
CID 173247116
CID 87086123
CID 87086123
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of ethane;hexanoic acid;isocyanic acid?
The IUPAC name of ethane;hexanoic acid;isocyanic acid (CID 173114649) is ethane;hexanoic acid;isocyanic acid.
What is the SMILES notation for ethane;hexanoic acid;isocyanic acid?
The canonical SMILES for ethane;hexanoic acid;isocyanic acid is CC.CCCCCC(=O)O.N=C=O.N=C=O.
What is the InChIKey of ethane;hexanoic acid;isocyanic acid?
The InChIKey is FKCXMNHOIUEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H6.2CHNO/c1-2-3-4-5-6(7)8;1-2;2*2-1-3/h2-5H2,1H3,(H,7,8);1-2H3;2*2H.
What are the key properties of ethane;hexanoic acid;isocyanic acid?
ethane;hexanoic acid;isocyanic acid has a molecular weight of 232.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexanoic acid;isocyanic acid is sourced from PubChem (CID 173114649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).