1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol

C10H18ClNO — CID 81103168

IUPAC1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(C/C=C/CCl)CC1
InChIInChI=1S/C10H18ClNO/c1-10(13)4-8-12(9-5-10)7-3-2-6-11/h2-3,13H,4-9H2,1H3/b3-2+
InChIKeyFJSGWENVHXVTLF-NSCUHMNNSA-N
MW203.71 g/mol
LogP1.63
Rot. Bonds3

About 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol

1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol (PubChem CID 81103168) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol
PubChem CID81103168
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(C/C=C/CCl)CC1
InChIInChI=1S/C10H18ClNO/c1-10(13)4-8-12(9-5-10)7-3-2-6-11/h2-3,13H,4-9H2,1H3/b3-2+
InChIKeyFJSGWENVHXVTLF-NSCUHMNNSA-N
XLogP1.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol (CID 81103168) is 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol is CC1(O)CCN(C/C=C/CCl)CC1.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol?
The InChIKey is FJSGWENVHXVTLF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-10(13)4-8-12(9-5-10)7-3-2-6-11/h2-3,13H,4-9H2,1H3/b3-2+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol?
1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol has a molecular weight of 203.71 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81103168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).