dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate

C27H46NO2+ — CID 22672205

IUPACdodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[n+]1ccccc1.CCCCCCCCCCCCC1CCC1
InChIInChI=1S/C16H32.C11H14NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-16;1-9(2)11(13)14-10(3)12-7-5-4-6-8-12/h16H,2-15H2,1H3;4-8,10H,1H2,2-3H3/q;+1
InChIKeyNIQAEIIYDNSALK-UHFFFAOYSA-N
MW416.67 g/mol
LogP7.71
Rot. Bonds14

About dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate

dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate (PubChem CID 22672205) has the molecular formula C27H46NO2+ and a molecular weight of 416.67 g/mol. Its IUPAC name is dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate
PubChem CID22672205
Molecular FormulaC27H46NO2+
Molecular Weight416.67 g/mol
Exact Mass416.35
IUPAC Namedodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[n+]1ccccc1.CCCCCCCCCCCCC1CCC1
InChIInChI=1S/C16H32.C11H14NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-16;1-9(2)11(13)14-10(3)12-7-5-4-6-8-12/h16H,2-15H2,1H3;4-8,10H,1H2,2-3H3/q;+1
InChIKeyNIQAEIIYDNSALK-UHFFFAOYSA-N
XLogP7.71
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.71
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_1', 'substructure': 'N/A'}

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Related Compounds

(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
1-pyridin-1-ium-1-ylethyl octanoate chloride
CID 20552718
heptylcyclohexane;propan-2-one
CID 143570854
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
ethyl acetate;hexylcyclohexane
CID 23285784
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
dimethyl(oxo)phosphanium;hexylcyclobutane
CID 173138999
dodecylcyclobutane;2-(2-hydroxyacetyl)oxyethyl 2-hydroxyacetate
CID 173106750

Frequently Asked Questions

What is the IUPAC name of dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate?
The IUPAC name of dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate (CID 22672205) is dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate.
What is the SMILES notation for dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate?
The canonical SMILES for dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)[n+]1ccccc1.CCCCCCCCCCCCC1CCC1.
What is the InChIKey of dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate?
The InChIKey is NIQAEIIYDNSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32.C11H14NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-16;1-9(2)11(13)14-10(3)12-7-5-4-6-8-12/h16H,2-15H2,1H3;4-8,10H,1H2,2-3H3/q;+1.
What are the key properties of dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate?
dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate has a molecular weight of 416.67 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylcyclobutane;1-pyridin-1-ium-1-ylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22672205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).