(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one

C16H25NO2 — CID 156877795

IUPAC(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C
InChIInChI=1S/C16H25NO2/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3/b13-8+,14-9+
InChIKeyWNJBYXBBSBLWAC-UQNWOCKMSA-N
MW263.38 g/mol
LogP2.68
Rot. Bonds4

About (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one

(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one (PubChem CID 156877795) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one
PubChem CID156877795
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C
InChIInChI=1S/C16H25NO2/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3/b13-8+,14-9+
InChIKeyWNJBYXBBSBLWAC-UQNWOCKMSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.68
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,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one (CID 156877795) is (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C.
What is the InChIKey of (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The InChIKey is WNJBYXBBSBLWAC-UQNWOCKMSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3/b13-8+,14-9+.
What are the key properties of (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one has a molecular weight of 263.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 156877795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).