methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate

C18H31NO2 — CID 12809530

IUPACmethyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCC1CCN(C2=CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-15-11-13-19(14-12-15)17-9-7-16(8-10-17)18(20)21-2/h9,15-16H,3-8,10-14H2,1-2H3
InChIKeyPRDMJASSEQWIJH-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.14
Rot. Bonds6

About methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate

methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 12809530) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID12809530
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Namemethyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCCCCC1CCN(C2=CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-15-11-13-19(14-12-15)17-9-7-16(8-10-17)18(20)21-2/h9,15-16H,3-8,10-14H2,1-2H3
InChIKeyPRDMJASSEQWIJH-UHFFFAOYSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-morpholinocyclohex-3-enecarboxylate
CID 12484393
2,2,6,6-Tetramethyl-4-piperidin-1-ylcyclohex-3-ene-1-carboxylic acid
CID 18459641
Ethyl 4-piperidin-1-ylcyclohex-3-ene-1-carboxylate
CID 23342949
4-Piperidin-1-ylcyclohex-3-ene-1-carboxylic acid
CID 57132739
Methyl 4-piperidin-1-ylcyclohex-3-ene-1-carboxylate
CID 57928130
ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate
CID 66794273
methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate
CID 66794831
Methyl 2-[1-(3-oxocyclohexen-1-yl)piperidin-4-yl]acetate
CID 85873154
Ethyl 4-morpholinocyclohex-3-enecarboxylate
CID 118578818
Methyl 4-(dipropylamino)cyclohex-3-ene-1-carboxylate
CID 153143861
2,2,6,6-Tetramethyl-4-piperidin-1-ylcyclohex-3-ene-1-carboxylate
CID 18459640

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate (CID 12809530) is methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate is CCCCCC1CCN(C2=CCC(C(=O)OC)CC2)CC1.
What is the InChIKey of methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is PRDMJASSEQWIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-4-5-6-15-11-13-19(14-12-15)17-9-7-16(8-10-17)18(20)21-2/h9,15-16H,3-8,10-14H2,1-2H3.
What are the key properties of methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate?
methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-pentylpiperidin-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12809530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).