trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium

C9H18NO2+ — CID 134994374

IUPACtrimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
SMILESCC(C)OC(=O)/C=C\[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-8(2)12-9(11)6-7-10(3,4)5/h6-8H,1-5H3/q+1/b7-6-
InChIKeyVJKVBBYSOFVTFZ-SREVYHEPSA-N
MW172.25 g/mol
LogP1.16
Rot. Bonds3

About trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium

trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium (PubChem CID 134994374) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
PubChem CID134994374
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nametrimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
SMILESCC(C)OC(=O)/C=C\[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-8(2)12-9(11)6-7-10(3,4)5/h6-8H,1-5H3/q+1/b7-6-
InChIKeyVJKVBBYSOFVTFZ-SREVYHEPSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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dipropan-2-yl (E)-4-oxopent-2-enedioate
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propan-2-yl 4-oxobut-2-enoate
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4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
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propan-2-yl (E)-3-methylsulfanylprop-2-enoate
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propan-2-yl 3,3-difluoroprop-2-enoate
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propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
propan-2-yl (E)-3-acetamidobut-2-enoate
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CID 91709963

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium?
The IUPAC name of trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium (CID 134994374) is trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium.
What is the SMILES notation for trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium?
The canonical SMILES for trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium is CC(C)OC(=O)/C=C\[N+](C)(C)C.
What is the InChIKey of trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium?
The InChIKey is VJKVBBYSOFVTFZ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H18NO2/c1-8(2)12-9(11)6-7-10(3,4)5/h6-8H,1-5H3/q+1/b7-6-.
What are the key properties of trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium?
trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium is sourced from PubChem (CID 134994374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).