3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium

C18H30NO3+ — CID 140768698

IUPAC3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CC[NH3+])(C3)C2
InChIInChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3/p+1
InChIKeyOYPWBMXAWXTNOO-UHFFFAOYSA-O
MW308.44 g/mol
LogP2.23
Rot. Bonds6

About 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium

3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium (PubChem CID 140768698) has the molecular formula C18H30NO3+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium.

Molecular Properties

Compound Name3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
PubChem CID140768698
Molecular FormulaC18H30NO3+
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CC[NH3+])(C3)C2
InChIInChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3/p+1
InChIKeyOYPWBMXAWXTNOO-UHFFFAOYSA-O
XLogP2.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58491372
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium?
The IUPAC name of 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium (CID 140768698) is 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium.
What is the SMILES notation for 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium?
The canonical SMILES for 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium is C=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)CC[NH3+])(C3)C2.
What is the InChIKey of 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium?
The InChIKey is OYPWBMXAWXTNOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO3/c1-12(2)16(20)22-18-9-14-6-15(10-18)8-17(7-14,11-18)21-13(3)4-5-19/h13-15H,1,4-11,19H2,2-3H3/p+1.
What are the key properties of 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium?
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium has a molecular weight of 308.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium is sourced from PubChem (CID 140768698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).