butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane

C35H76N2O2 — CID 176921458

IUPACbutane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane
SMILESC=C.CCCC.CCCC.CCCCCC(C)CC.CCCCCOCCC.COC(C)c1cc(C)nn1C
InChIInChI=1S/C9H20.C8H14N2O.C8H18O.2C4H10.C2H4/c1-4-6-7-8-9(3)5-2;1-6-5-8(7(2)11-4)10(3)9-6;1-3-5-6-8-9-7-4-2;2*1-3-4-2;1-2/h9H,4-8H2,1-3H3;5,7H,1-4H3;3-8H2,1-2H3;2*3-4H2,1-2H3;1-2H2
InChIKeyMKAHMIJUABKSLN-UHFFFAOYSA-N
MW557.01 g/mol
LogP12.07
Rot. Bonds15

About butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane

butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane (PubChem CID 176921458) has the molecular formula C35H76N2O2 and a molecular weight of 557.01 g/mol. Its IUPAC name is butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane.

Molecular Properties

Compound Namebutane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane
PubChem CID176921458
Molecular FormulaC35H76N2O2
Molecular Weight557.01 g/mol
Exact Mass556.59
IUPAC Namebutane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane
SMILESC=C.CCCC.CCCC.CCCCCC(C)CC.CCCCCOCCC.COC(C)c1cc(C)nn1C
InChIInChI=1S/C9H20.C8H14N2O.C8H18O.2C4H10.C2H4/c1-4-6-7-8-9(3)5-2;1-6-5-8(7(2)11-4)10(3)9-6;1-3-5-6-8-9-7-4-2;2*1-3-4-2;1-2/h9H,4-8H2,1-3H3;5,7H,1-4H3;3-8H2,1-2H3;2*3-4H2,1-2H3;1-2H2
InChIKeyMKAHMIJUABKSLN-UHFFFAOYSA-N
XLogP12.07
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)heptan-1-amine
CID 105126222
1-(2,5-dimethylpyrazol-3-yl)-N-ethylheptan-1-amine
CID 105125896
1-dodecoxydodecane;3-methylheptane
CID 174412934
1-(2,5-dimethylpyrazol-3-yl)-N-methylheptan-1-amine
CID 105126365
butane;hexane;1,3,5-trimethylpyrazole
CID 176922404
1-(2,5-dimethylpyrazol-3-yl)octylhydrazine
CID 105293599
5-heptan-4-yl-1,3-dimethylpyrazole
CID 143472478
butane;3-methyloctane;1,4-xylene
CID 144940276
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
1-(2,5-dimethylpyrazol-3-yl)-N-methylpentan-1-amine
CID 105125646
3-methyl-1-propoxypentane
CID 123388243
pentane;1,3,5-trimethylpyrazole
CID 143472504

Frequently Asked Questions

What is the IUPAC name of butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane?
The IUPAC name of butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane (CID 176921458) is butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane.
What is the SMILES notation for butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane?
The canonical SMILES for butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane is C=C.CCCC.CCCC.CCCCCC(C)CC.CCCCCOCCC.COC(C)c1cc(C)nn1C.
What is the InChIKey of butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane?
The InChIKey is MKAHMIJUABKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H14N2O.C8H18O.2C4H10.C2H4/c1-4-6-7-8-9(3)5-2;1-6-5-8(7(2)11-4)10(3)9-6;1-3-5-6-8-9-7-4-2;2*1-3-4-2;1-2/h9H,4-8H2,1-3H3;5,7H,1-4H3;3-8H2,1-2H3;2*3-4H2,1-2H3;1-2H2.
What are the key properties of butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane?
butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane has a molecular weight of 557.01 g/mol, XLogP of 12.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethene;5-(1-methoxyethyl)-1,3-dimethylpyrazole;3-methyloctane;1-propoxypentane is sourced from PubChem (CID 176921458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).