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

C22H41NO2 — CID 156877979

IUPACethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C.CC.CC(C)C
InChIInChI=1S/C16H25NO2.C4H10.C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;1-4(2)3;1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;4H,1-3H3;1-2H3/b13-8+,14-9+;;
InChIKeyDHLQUBPXGUKXJH-OTLJHXNCSA-N
MW351.58 g/mol
LogP5.37
Rot. Bonds4

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

ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane (PubChem CID 156877979) has the molecular formula C22H41NO2 and a molecular weight of 351.58 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;2-methylpropane.

Molecular Properties

Compound Nameethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane
PubChem CID156877979
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Nameethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C.CC.CC(C)C
InChIInChI=1S/C16H25NO2.C4H10.C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;1-4(2)3;1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;4H,1-3H3;1-2H3/b13-8+,14-9+;;
InChIKeyDHLQUBPXGUKXJH-OTLJHXNCSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.37
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2-methylpropane?
The IUPAC name of ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane (CID 156877979) is ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane.
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;2-methylpropane?
The canonical SMILES for ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane is C=C/C(=C\C=C(/C)C(=O)N1CCCC(O)C1)C(C)C.CC.CC(C)C.
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;2-methylpropane?
The InChIKey is DHLQUBPXGUKXJH-OTLJHXNCSA-N. The full InChI is InChI=1S/C16H25NO2.C4H10.C2H6/c1-5-14(12(2)3)9-8-13(4)16(19)17-10-6-7-15(18)11-17;1-4(2)3;1-2/h5,8-9,12,15,18H,1,6-7,10-11H2,2-4H3;4H,1-3H3;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;2-methylpropane?
ethane;(2E,4Z)-1-(3-hydroxypiperidin-1-yl)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-1-one;2-methylpropane has a molecular weight of 351.58 g/mol, XLogP of 5.37, 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;2-methylpropane is sourced from PubChem (CID 156877979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).