1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium

C15H28NO+ — CID 7335972

IUPAC1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium
SMILESC=C(C)[C@H]1CC[C@@H](C)O[C@H]1C[NH+]1CCCCC1
InChIInChI=1S/C15H27NO/c1-12(2)14-8-7-13(3)17-15(14)11-16-9-5-4-6-10-16/h13-15H,1,4-11H2,2-3H3/p+1/t13-,14-,15+/m1/s1
InChIKeyHBGZKWRENUTODV-KFWWJZLASA-O
MW238.39 g/mol
LogP1.82
Rot. Bonds3

About 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium

1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium (PubChem CID 7335972) has the molecular formula C15H28NO+ and a molecular weight of 238.39 g/mol. Its IUPAC name is 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium
PubChem CID7335972
Molecular FormulaC15H28NO+
Molecular Weight238.39 g/mol
Exact Mass238.22
IUPAC Name1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium
SMILESC=C(C)[C@H]1CC[C@@H](C)O[C@H]1C[NH+]1CCCCC1
InChIInChI=1S/C15H27NO/c1-12(2)14-8-7-13(3)17-15(14)11-16-9-5-4-6-10-16/h13-15H,1,4-11H2,2-3H3/p+1/t13-,14-,15+/m1/s1
InChIKeyHBGZKWRENUTODV-KFWWJZLASA-O
XLogP1.82
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium (CID 7335972) is 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium is C=C(C)[C@H]1CC[C@@H](C)O[C@H]1C[NH+]1CCCCC1.
What is the InChIKey of 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium?
The InChIKey is HBGZKWRENUTODV-KFWWJZLASA-O. The full InChI is InChI=1S/C15H27NO/c1-12(2)14-8-7-13(3)17-15(14)11-16-9-5-4-6-10-16/h13-15H,1,4-11H2,2-3H3/p+1/t13-,14-,15+/m1/s1.
What are the key properties of 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium?
1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium has a molecular weight of 238.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,6R)-6-methyl-3-prop-1-en-2-yloxan-2-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 7335972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).