acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane

C77H224N4O4 — CID 160504709

IUPACacetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)N(C)C.CC(=O)O.CC=O.CCC.CCC.CCC.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C
InChIInChI=1S/C4H9NO.3C3H8.3C2H3N.C2H4O2.C2H4O.21C2H6.12CH4/c1-4(6)5(2)3;6*1-3-2;1-2(3)4;1-2-3;21*1-2;;;;;;;;;;;;/h1-3H3;3*3H2,1-2H3;3*1H3;1H3,(H,3,4);2H,1H3;21*1-2H3;12*1H4
InChIKeyBQVLSIBJFVMHLI-UHFFFAOYSA-N
MW1270.66 g/mol
LogP35.43
Rot. Bonds

About acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane

acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane (PubChem CID 160504709) has the molecular formula C77H224N4O4 and a molecular weight of 1270.66 g/mol. Its IUPAC name is acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane
PubChem CID160504709
Molecular FormulaC77H224N4O4
Molecular Weight1270.66 g/mol
Exact Mass1269.74
IUPAC Nameacetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)N(C)C.CC(=O)O.CC=O.CCC.CCC.CCC.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C
InChIInChI=1S/C4H9NO.3C3H8.3C2H3N.C2H4O2.C2H4O.21C2H6.12CH4/c1-4(6)5(2)3;6*1-3-2;1-2(3)4;1-2-3;21*1-2;;;;;;;;;;;;/h1-3H3;3*3H2,1-2H3;3*1H3;1H3,(H,3,4);2H,1H3;21*1-2H3;12*1H4
InChIKeyBQVLSIBJFVMHLI-UHFFFAOYSA-N
XLogP35.43
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.66
LogP ≤ 535.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(N,N-dimethylacetamide);methane;propane;1,1,3,3-tetramethylurea
CID 157392162
acetaldehyde;1-aminopropan-2-one;ethane;propane
CID 156809732
acetic acid;N,N-dimethylformamide;ethanol
CID 88751459
acetic acid;azane;propane
CID 173127482
azane;N,N-dimethylacetamide
CID 161145572
acetaldehyde;methane;propan-2-one
CID 159068439
acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate
CID 161204916
N,N-dimethylacetamide;N,N-dimethylmethanamine;ethane;methane;N-methylacetamide;methyl acetate;propane;bis(propan-2-one)
CID 159346586
carbanide;N,N-dimethylacetamide;ethane;phosphane;bis(yttrium)
CID 160573879
N,N-dimethylacetamide;ethane-1,2-diol
CID 19046924
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
N,N-dimethylacetamide;molecular iodine
CID 158534416

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane?
The IUPAC name of acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane (CID 160504709) is acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane.
What is the SMILES notation for acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane?
The canonical SMILES for acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane is C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)N(C)C.CC(=O)O.CC=O.CCC.CCC.CCC.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.
What is the InChIKey of acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane?
The InChIKey is BQVLSIBJFVMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.3C3H8.3C2H3N.C2H4O2.C2H4O.21C2H6.12CH4/c1-4(6)5(2)3;6*1-3-2;1-2(3)4;1-2-3;21*1-2;;;;;;;;;;;;/h1-3H3;3*3H2,1-2H3;3*1H3;1H3,(H,3,4);2H,1H3;21*1-2H3;12*1H4.
What are the key properties of acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane?
acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane has a molecular weight of 1270.66 g/mol, XLogP of 35.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;N,N-dimethylacetamide;ethane;isocyanomethane;methane;propane is sourced from PubChem (CID 160504709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).