(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one

C16H29NO — CID 101499817

IUPAC(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one
SMILESCCCC/C=C(\CCCC)C(=O)N1CCCCC1
InChIInChI=1S/C16H29NO/c1-3-5-8-12-15(11-6-4-2)16(18)17-13-9-7-10-14-17/h12H,3-11,13-14H2,1-2H3/b15-12+
InChIKeyGSAAKRBTOBNMNJ-NTCAYCPXSA-N
MW251.41 g/mol
LogP4.31
Rot. Bonds7

About (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one

(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one (PubChem CID 101499817) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one
PubChem CID101499817
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one
SMILESCCCC/C=C(\CCCC)C(=O)N1CCCCC1
InChIInChI=1S/C16H29NO/c1-3-5-8-12-15(11-6-4-2)16(18)17-13-9-7-10-14-17/h12H,3-11,13-14H2,1-2H3/b15-12+
InChIKeyGSAAKRBTOBNMNJ-NTCAYCPXSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one?
The IUPAC name of (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one (CID 101499817) is (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one.
What is the SMILES notation for (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one?
The canonical SMILES for (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one is CCCC/C=C(\CCCC)C(=O)N1CCCCC1.
What is the InChIKey of (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one?
The InChIKey is GSAAKRBTOBNMNJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-5-8-12-15(11-6-4-2)16(18)17-13-9-7-10-14-17/h12H,3-11,13-14H2,1-2H3/b15-12+.
What are the key properties of (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one?
(E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one has a molecular weight of 251.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyl-1-piperidin-1-ylhept-2-en-1-one is sourced from PubChem (CID 101499817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).