isocyanic acid;methane;non-8-enoic acid

C12H22N2O4 — CID 174797729

IUPACisocyanic acid;methane;non-8-enoic acid
SMILESC.C=CCCCCCCC(=O)O.N=C=O.N=C=O
InChIInChI=1S/C9H16O2.2CHNO.CH4/c1-2-3-4-5-6-7-8-9(10)11;2*2-1-3;/h2H,1,3-8H2,(H,10,11);2*2H;1H4
InChIKeyYHDULMTXVUHOKL-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.04
Rot. Bonds7

About isocyanic acid;methane;non-8-enoic acid

isocyanic acid;methane;non-8-enoic acid (PubChem CID 174797729) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is isocyanic acid;methane;non-8-enoic acid.

Molecular Properties

Compound Nameisocyanic acid;methane;non-8-enoic acid
PubChem CID174797729
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameisocyanic acid;methane;non-8-enoic acid
SMILESC.C=CCCCCCCC(=O)O.N=C=O.N=C=O
InChIInChI=1S/C9H16O2.2CHNO.CH4/c1-2-3-4-5-6-7-8-9(10)11;2*2-1-3;/h2H,1,3-8H2,(H,10,11);2*2H;1H4
InChIKeyYHDULMTXVUHOKL-UHFFFAOYSA-N
XLogP3.04
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;undec-10-enoic acid
CID 172822510
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
dec-1-ene;dec-9-enoic acid
CID 87497067
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
buta-1,3-diene;decanedioic acid
CID 87614862
heptadeca-12,16-dienoic acid
CID 91393607

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane;non-8-enoic acid?
The IUPAC name of isocyanic acid;methane;non-8-enoic acid (CID 174797729) is isocyanic acid;methane;non-8-enoic acid.
What is the SMILES notation for isocyanic acid;methane;non-8-enoic acid?
The canonical SMILES for isocyanic acid;methane;non-8-enoic acid is C.C=CCCCCCCC(=O)O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;non-8-enoic acid?
The InChIKey is YHDULMTXVUHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.2CHNO.CH4/c1-2-3-4-5-6-7-8-9(10)11;2*2-1-3;/h2H,1,3-8H2,(H,10,11);2*2H;1H4.
What are the key properties of isocyanic acid;methane;non-8-enoic acid?
isocyanic acid;methane;non-8-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;non-8-enoic acid is sourced from PubChem (CID 174797729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).