3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium

C15H28NO3+ — CID 141239686

IUPAC3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
SMILESCC=CC(=O)OCCC[N+](C)(C)C1CCCCC1O
InChIInChI=1S/C15H28NO3/c1-4-8-15(18)19-12-7-11-16(2,3)13-9-5-6-10-14(13)17/h4,8,13-14,17H,5-7,9-12H2,1-3H3/q+1
InChIKeyKGFLPMQOZHJYAM-UHFFFAOYSA-N
MW270.39 g/mol
LogP1.88
Rot. Bonds6

About 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium

3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium (PubChem CID 141239686) has the molecular formula C15H28NO3+ and a molecular weight of 270.39 g/mol. Its IUPAC name is 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium.

Molecular Properties

Compound Name3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
PubChem CID141239686
Molecular FormulaC15H28NO3+
Molecular Weight270.39 g/mol
Exact Mass270.21
IUPAC Name3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
SMILESCC=CC(=O)OCCC[N+](C)(C)C1CCCCC1O
InChIInChI=1S/C15H28NO3/c1-4-8-15(18)19-12-7-11-16(2,3)13-9-5-6-10-14(13)17/h4,8,13-14,17H,5-7,9-12H2,1-3H3/q+1
InChIKeyKGFLPMQOZHJYAM-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
CID 66681293
2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 174446270
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
CID 70636553
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
dodecyl (E)-but-2-enoate
CID 5462914
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
CID 176909660
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
3-(1,3-oxazinan-3-yl)propyl but-2-enoate
CID 69421354

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium?
The IUPAC name of 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium (CID 141239686) is 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium.
What is the SMILES notation for 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium?
The canonical SMILES for 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium is CC=CC(=O)OCCC[N+](C)(C)C1CCCCC1O.
What is the InChIKey of 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium?
The InChIKey is KGFLPMQOZHJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO3/c1-4-8-15(18)19-12-7-11-16(2,3)13-9-5-6-10-14(13)17/h4,8,13-14,17H,5-7,9-12H2,1-3H3/q+1.
What are the key properties of 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium?
3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium has a molecular weight of 270.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium is sourced from PubChem (CID 141239686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).