acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane

C26H52N2O — CID 142070755

IUPACacetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane
SMILESC#C.C=C(N)CC(CCCC)C(C)=O.C=CNC(C)(C)C.CCCCCC(C)C
InChIInChI=1S/C10H19NO.C8H18.C6H13N.C2H2/c1-4-5-6-10(9(3)12)7-8(2)11;1-4-5-6-7-8(2)3;1-5-7-6(2,3)4;1-2/h10H,2,4-7,11H2,1,3H3;8H,4-7H2,1-3H3;5,7H,1H2,2-4H3;1-2H
InChIKeyDSYYWVMBXRCVJP-UHFFFAOYSA-N
MW408.72 g/mol
LogP7.23
Rot. Bonds11

About acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane

acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane (PubChem CID 142070755) has the molecular formula C26H52N2O and a molecular weight of 408.72 g/mol. Its IUPAC name is acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane.

Molecular Properties

Compound Nameacetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane
PubChem CID142070755
Molecular FormulaC26H52N2O
Molecular Weight408.72 g/mol
Exact Mass408.41
IUPAC Nameacetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane
SMILESC#C.C=C(N)CC(CCCC)C(C)=O.C=CNC(C)(C)C.CCCCCC(C)C
InChIInChI=1S/C10H19NO.C8H18.C6H13N.C2H2/c1-4-5-6-10(9(3)12)7-8(2)11;1-4-5-6-7-8(2)3;1-5-7-6(2,3)4;1-2/h10H,2,4-7,11H2,1,3H3;8H,4-7H2,1-3H3;5,7H,1H2,2-4H3;1-2H
InChIKeyDSYYWVMBXRCVJP-UHFFFAOYSA-N
XLogP7.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide
CID 142070817
3-butylundecan-2-one
CID 10922232
3-pentylnonan-2-one
CID 21290467
2-methylnonadecane;propan-2-one
CID 141405407
2-methylidene-3-octyldodecanamide
CID 87240147
2-butyl-N-(3-methylbutyl)octanamide
CID 167250980
2-methylheptane;propan-2-ol;propan-2-one
CID 175261137
decane;ethene;hexane;2-methylheptane;2-methylprop-1-ene;nonane
CID 172567112
N-methyl-2-octadecylbutanediamide
CID 88809525
2-butyl-18-methylnonadecanoic acid
CID 22376972
3-pentyltridecane-2,5-dione
CID 54152418
N-carbamoyl-2-ethylheptanamide
CID 3032098

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane?
The IUPAC name of acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane (CID 142070755) is acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane.
What is the SMILES notation for acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane?
The canonical SMILES for acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane is C#C.C=C(N)CC(CCCC)C(C)=O.C=CNC(C)(C)C.CCCCCC(C)C.
What is the InChIKey of acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane?
The InChIKey is DSYYWVMBXRCVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C8H18.C6H13N.C2H2/c1-4-5-6-10(9(3)12)7-8(2)11;1-4-5-6-7-8(2)3;1-5-7-6(2,3)4;1-2/h10H,2,4-7,11H2,1,3H3;8H,4-7H2,1-3H3;5,7H,1H2,2-4H3;1-2H.
What are the key properties of acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane?
acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane has a molecular weight of 408.72 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane is sourced from PubChem (CID 142070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).