ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine

C17H35N — CID 164552159

IUPACethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine
SMILESC=C(C(C)C)N1CCC(CCCCC)CC1.CC
InChIInChI=1S/C15H29N.C2H6/c1-5-6-7-8-15-9-11-16(12-10-15)14(4)13(2)3;1-2/h13,15H,4-12H2,1-3H3;1-2H3
InChIKeyJQCSDAJEIVPZCD-UHFFFAOYSA-N
MW253.47 g/mol
LogP5.47
Rot. Bonds6

About ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine

ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine (PubChem CID 164552159) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine.

Molecular Properties

Compound Nameethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine
PubChem CID164552159
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC Nameethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine
SMILESC=C(C(C)C)N1CCC(CCCCC)CC1.CC
InChIInChI=1S/C15H29N.C2H6/c1-5-6-7-8-15-9-11-16(12-10-15)14(4)13(2)3;1-2/h13,15H,4-12H2,1-3H3;1-2H3
InChIKeyJQCSDAJEIVPZCD-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine?
The IUPAC name of ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine (CID 164552159) is ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine.
What is the SMILES notation for ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine?
The canonical SMILES for ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine is C=C(C(C)C)N1CCC(CCCCC)CC1.CC.
What is the InChIKey of ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine?
The InChIKey is JQCSDAJEIVPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.C2H6/c1-5-6-7-8-15-9-11-16(12-10-15)14(4)13(2)3;1-2/h13,15H,4-12H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine?
ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine has a molecular weight of 253.47 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine is sourced from PubChem (CID 164552159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).