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

C18H30NO2+ — CID 3623313

IUPAC3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate
SMILESC=C(CCOC(=O)C[NH+]1CCCCC1)C1CC=C(C)CC1
InChIInChI=1S/C18H29NO2/c1-15-6-8-17(9-7-15)16(2)10-13-21-18(20)14-19-11-4-3-5-12-19/h6,17H,2-5,7-14H2,1H3/p+1
InChIKeySGMLAYVJCSZMKN-UHFFFAOYSA-O
MW292.44 g/mol
LogP2.29
Rot. Bonds6

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

3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate (PubChem CID 3623313) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate
PubChem CID3623313
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate
SMILESC=C(CCOC(=O)C[NH+]1CCCCC1)C1CC=C(C)CC1
InChIInChI=1S/C18H29NO2/c1-15-6-8-17(9-7-15)16(2)10-13-21-18(20)14-19-11-4-3-5-12-19/h6,17H,2-5,7-14H2,1H3/p+1
InChIKeySGMLAYVJCSZMKN-UHFFFAOYSA-O
XLogP2.29
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 52.29
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 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate?
The IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate (CID 3623313) is 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate.
What is the SMILES notation for 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate?
The canonical SMILES for 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate is C=C(CCOC(=O)C[NH+]1CCCCC1)C1CC=C(C)CC1.
What is the InChIKey of 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate?
The InChIKey is SGMLAYVJCSZMKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO2/c1-15-6-8-17(9-7-15)16(2)10-13-21-18(20)14-19-11-4-3-5-12-19/h6,17H,2-5,7-14H2,1H3/p+1.
What are the key properties of 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate?
3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate has a molecular weight of 292.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohex-3-en-1-yl)but-3-enyl 2-piperidin-1-ium-1-ylacetate is sourced from PubChem (CID 3623313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).