(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium

C10H20NO2+ — CID 57170185

IUPAC(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
SMILESC=C(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C10H20NO2/c1-6-7-8-13-10(12)9(2)11(3,4)5/h2,6-8H2,1,3-5H3/q+1
InChIKeyNUGARYIEQRUHNR-UHFFFAOYSA-N
MW186.27 g/mol
LogP1.55
Rot. Bonds5

About (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium

(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium (PubChem CID 57170185) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
PubChem CID57170185
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
SMILESC=C(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C10H20NO2/c1-6-7-8-13-10(12)9(2)11(3,4)5/h2,6-8H2,1,3-5H3/q+1
InChIKeyNUGARYIEQRUHNR-UHFFFAOYSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

butyl 2-hydroxyprop-2-enoate
CID 18317140
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
2-butoxycarbonylprop-2-enoic acid
CID 18618552
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium?
The IUPAC name of (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium (CID 57170185) is (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium.
What is the SMILES notation for (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium?
The canonical SMILES for (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium is C=C(C(=O)OCCCC)[N+](C)(C)C.
What is the InChIKey of (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium?
The InChIKey is NUGARYIEQRUHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO2/c1-6-7-8-13-10(12)9(2)11(3,4)5/h2,6-8H2,1,3-5H3/q+1.
What are the key properties of (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium?
(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium has a molecular weight of 186.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium is sourced from PubChem (CID 57170185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).