(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate

C15H26NO2+ — CID 4577459

IUPAC(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=CCC(COC(=O)C[NH+]2CCCCC2)CC1
InChIInChI=1S/C15H25NO2/c1-13-5-7-14(8-6-13)12-18-15(17)11-16-9-3-2-4-10-16/h5,14H,2-4,6-12H2,1H3/p+1
InChIKeyZXBVJDZHAACDFU-UHFFFAOYSA-O
MW252.38 g/mol
LogP1.34
Rot. Bonds4

About (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate

(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate (PubChem CID 4577459) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate
PubChem CID4577459
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=CCC(COC(=O)C[NH+]2CCCCC2)CC1
InChIInChI=1S/C15H25NO2/c1-13-5-7-14(8-6-13)12-18-15(17)11-16-9-3-2-4-10-16/h5,14H,2-4,6-12H2,1H3/p+1
InChIKeyZXBVJDZHAACDFU-UHFFFAOYSA-O
XLogP1.34
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate?
The IUPAC name of (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate (CID 4577459) is (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate.
What is the SMILES notation for (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate?
The canonical SMILES for (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate is CC1=CCC(COC(=O)C[NH+]2CCCCC2)CC1.
What is the InChIKey of (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate?
The InChIKey is ZXBVJDZHAACDFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25NO2/c1-13-5-7-14(8-6-13)12-18-15(17)11-16-9-3-2-4-10-16/h5,14H,2-4,6-12H2,1H3/p+1.
What are the key properties of (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate?
(4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate has a molecular weight of 252.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohex-3-en-1-yl)methyl 2-piperidin-1-ium-1-ylacetate is sourced from PubChem (CID 4577459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).