ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)

C35H80N4O14 — CID 160804840

IUPACethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)
SMILESC.CC.CC(C)=O.CC(C)=O.CC(C)=O.CCNC(C)=O.CNC(C)=O.CNC(C)=O.CNC=O.COC.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C4H9NO.2C3H7NO.3C3H6O2.3C3H6O.C2H5NO.C2H6O.C2H6.CH4/c1-3-5-4(2)6;2*1-3(5)4-2;3*1-3(4)5-2;3*1-3(2)4;1-3-2-4;1-3-2;1-2;/h3H2,1-2H3,(H,5,6);2*1-2H3,(H,4,5);3*1-2H3;3*1-2H3;2H,1H3,(H,3,4);1-2H3;1-2H3;1H4
InChIKeySDNZFZPFNAHHPF-UHFFFAOYSA-N
MW781.04 g/mol
LogP3.26
Rot. Bonds2

About ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)

ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one) (PubChem CID 160804840) has the molecular formula C35H80N4O14 and a molecular weight of 781.04 g/mol. Its IUPAC name is ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one).

Molecular Properties

Compound Nameethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)
PubChem CID160804840
Molecular FormulaC35H80N4O14
Molecular Weight781.04 g/mol
Exact Mass780.57
IUPAC Nameethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)
SMILESC.CC.CC(C)=O.CC(C)=O.CC(C)=O.CCNC(C)=O.CNC(C)=O.CNC(C)=O.CNC=O.COC.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C4H9NO.2C3H7NO.3C3H6O2.3C3H6O.C2H5NO.C2H6O.C2H6.CH4/c1-3-5-4(2)6;2*1-3(5)4-2;3*1-3(4)5-2;3*1-3(2)4;1-3-2-4;1-3-2;1-2;/h3H2,1-2H3,(H,5,6);2*1-2H3,(H,4,5);3*1-2H3;3*1-2H3;2H,1H3,(H,3,4);1-2H3;1-2H3;1H4
InChIKeySDNZFZPFNAHHPF-UHFFFAOYSA-N
XLogP3.26
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methane;tris(N-methylacetamide);N-methylformamide
CID 158395174
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CID 159346586
butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 167596500
ethane;methane;N-methylacetamide;propane;tetrakis(propan-2-one);hydroiodide
CID 158401112
CID 88764909
CID 88764909
N-ethylacetamide;hydrochloride
CID 87177071
benzene;ethane;N-ethylacetamide
CID 90871799
butane;dimethylphosphinic acid;methane;methoxyethane;methoxymethane;N-methylacetamide;N-methylethanamine;propan-2-one
CID 161294078
ethane;methane;N-methylacetamide
CID 159401147
N,N-diethylethanamine;N-ethylacetamide
CID 174959939
ethane;methane;N-methoxymethanamine;N-methylformamide;propanamide
CID 162147602
2-acetamido-N-ethylacetamide;methane;N-(2-methoxyethyl)acetamide;N-methylacetamide
CID 157380702

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)?
The IUPAC name of ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one) (CID 160804840) is ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one).
What is the SMILES notation for ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)?
The canonical SMILES for ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one) is C.CC.CC(C)=O.CC(C)=O.CC(C)=O.CCNC(C)=O.CNC(C)=O.CNC(C)=O.CNC=O.COC.COC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)?
The InChIKey is SDNZFZPFNAHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.2C3H7NO.3C3H6O2.3C3H6O.C2H5NO.C2H6O.C2H6.CH4/c1-3-5-4(2)6;2*1-3(5)4-2;3*1-3(4)5-2;3*1-3(2)4;1-3-2-4;1-3-2;1-2;/h3H2,1-2H3,(H,5,6);2*1-2H3,(H,4,5);3*1-2H3;3*1-2H3;2H,1H3,(H,3,4);1-2H3;1-2H3;1H4.
What are the key properties of ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)?
ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one) has a molecular weight of 781.04 g/mol, XLogP of 3.26, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one) is sourced from PubChem (CID 160804840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).