2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium

C14H24NO3+ — CID 159688307

IUPAC2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
SMILESC=CC(=O)CCCC[N+](C)(C)CC(=C)C(=O)OC
InChIInChI=1S/C14H24NO3/c1-6-13(16)9-7-8-10-15(3,4)11-12(2)14(17)18-5/h6H,1-2,7-11H2,3-5H3/q+1
InChIKeyLCCCTCQIMFBHCM-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.72
Rot. Bonds9

About 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium

2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium (PubChem CID 159688307) has the molecular formula C14H24NO3+ and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium.

Molecular Properties

Compound Name2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
PubChem CID159688307
Molecular FormulaC14H24NO3+
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
SMILESC=CC(=O)CCCC[N+](C)(C)CC(=C)C(=O)OC
InChIInChI=1S/C14H24NO3/c1-6-13(16)9-7-8-10-15(3,4)11-12(2)14(17)18-5/h6H,1-2,7-11H2,3-5H3/q+1
InChIKeyLCCCTCQIMFBHCM-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide
CID 158166720
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
CID 160766198
2-methoxycarbonylprop-2-enyl(trimethyl)azanium chloride
CID 174784224
3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 135333013
methyl 6-hydroxy-2-methylidenehexanoate;prop-2-en-1-ol
CID 174878856
methyl 2-methylidenehex-5-enoate
CID 12706152
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
CID 174955703
tritriacont-1-en-3-one
CID 153436316
nonadec-1-en-3-one
CID 3326465
2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 151991635
9-trimethylsilylnon-1-en-3-one
CID 172735839

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium?
The IUPAC name of 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium (CID 159688307) is 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium.
What is the SMILES notation for 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium?
The canonical SMILES for 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium is C=CC(=O)CCCC[N+](C)(C)CC(=C)C(=O)OC.
What is the InChIKey of 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium?
The InChIKey is LCCCTCQIMFBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO3/c1-6-13(16)9-7-8-10-15(3,4)11-12(2)14(17)18-5/h6H,1-2,7-11H2,3-5H3/q+1.
What are the key properties of 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium?
2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium has a molecular weight of 254.35 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium is sourced from PubChem (CID 159688307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).