ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine

C23H43NO — CID 153393904

IUPACethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
SMILESC=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC.CC
InChIInChI=1S/C21H37NO.C2H6/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7;1-2/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3;1-2H3/b19-13+;
InChIKeyBGRBEONVLIARAL-XTWSRORZSA-N
MW349.60 g/mol
LogP6.60
Rot. Bonds7

About ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine

ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine (PubChem CID 153393904) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine.

Molecular Properties

Compound Nameethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
PubChem CID153393904
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Nameethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
SMILESC=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC.CC
InChIInChI=1S/C21H37NO.C2H6/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7;1-2/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3;1-2H3/b19-13+;
InChIKeyBGRBEONVLIARAL-XTWSRORZSA-N
XLogP6.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The IUPAC name of ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine (CID 153393904) is ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine.
What is the SMILES notation for ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The canonical SMILES for ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine is C=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC.CC.
What is the InChIKey of ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The InChIKey is BGRBEONVLIARAL-XTWSRORZSA-N. The full InChI is InChI=1S/C21H37NO.C2H6/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7;1-2/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3;1-2H3/b19-13+;.
What are the key properties of ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine has a molecular weight of 349.60 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine is sourced from PubChem (CID 153393904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).