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

C22H43NO2 — CID 156877794

IUPACethane;(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.CC.CC.CC
InChIInChI=1S/C16H25NO2.3C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;3*1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;3*1-2H3/b13-8+,14-9+;;;
InChIKeyDKXAOXVSDWUVRE-REQNFQRASA-N
MW353.59 g/mol
LogP5.76
Rot. Bonds4

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

ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one (PubChem CID 156877794) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Nameethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one
PubChem CID156877794
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameethane;(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.CC.CC.CC
InChIInChI=1S/C16H25NO2.3C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;3*1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;3*1-2H3/b13-8+,14-9+;;;
InChIKeyDKXAOXVSDWUVRE-REQNFQRASA-N
XLogP5.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.76
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 ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The IUPAC name of ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one (CID 156877794) is ethane;(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 ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The canonical SMILES for ethane;(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.CC.CC.CC.
What is the InChIKey of ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
The InChIKey is DKXAOXVSDWUVRE-REQNFQRASA-N. The full InChI is InChI=1S/C16H25NO2.3C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;3*1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;3*1-2H3/b13-8+,14-9+;;;.
What are the key properties of ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one?
ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one has a molecular weight of 353.59 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 156877794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).