(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one

C12H19NO2 — CID 60957495

IUPAC(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-12(15)13-8-6-11(10-14)7-9-13/h2-5,11,14H,6-10H2,1H3/b3-2+,5-4+
InChIKeyHHWBKMXPSQCMGK-MQQKCMAXSA-N
MW209.29 g/mol
LogP1.35
Rot. Bonds3

About (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 60957495) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
PubChem CID60957495
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-12(15)13-8-6-11(10-14)7-9-13/h2-5,11,14H,6-10H2,1H3/b3-2+,5-4+
InChIKeyHHWBKMXPSQCMGK-MQQKCMAXSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one (CID 60957495) is (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCC(CO)CC1.
What is the InChIKey of (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is HHWBKMXPSQCMGK-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-12(15)13-8-6-11(10-14)7-9-13/h2-5,11,14H,6-10H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 60957495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).