ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine

C14H25NO — CID 177223337

IUPACethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)OC1CCN(C)C1.CC
InChIInChI=1S/C12H19NO.C2H6/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12;1-2/h4-7,12H,2,8-10H2,1,3H3;1-2H3/b6-4-,11-7+;
InChIKeyLAUHZXHDJWUBGJ-LAIAQJOMSA-N
MW223.36 g/mol
LogP3.38
Rot. Bonds4

About ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine

ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine (PubChem CID 177223337) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine.

Molecular Properties

Compound Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
PubChem CID177223337
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)OC1CCN(C)C1.CC
InChIInChI=1S/C12H19NO.C2H6/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12;1-2/h4-7,12H,2,8-10H2,1,3H3;1-2H3/b6-4-,11-7+;
InChIKeyLAUHZXHDJWUBGJ-LAIAQJOMSA-N
XLogP3.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.38
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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Related Compounds

1-[2-[(4Z)-6-fluoro-2-methylhexa-2,4-dien-3-yl]oxyethyl]pyrrolidine
CID 142995078
4-(2-Pyrrolidin-1-yl-ethoxy)phenyl lithium
CID 129834146
Magnesium;carbanide;1-[2-(phenoxy)ethyl]pyrrolidine
CID 21355747
(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)magnesium bromide, 0.25 M in THF
CID 57349196
Magnesium bromide 4-[2-(pyrrolidin-1-yl)ethoxy]benzen-1-ide (1/1/1)
CID 76518948
Cerium;1-[2-(phenoxy)ethyl]pyrrolidine
CID 87864485
1-[2-(4-Methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
CID 90054690
3-Hexa-1,3,5-trien-3-yloxypyrrolidine
CID 123371130
3-Methoxy-1-(2-penta-1,3-dien-2-yloxyethyl)pyrrolidine
CID 123442963
1-[2-[(3E)-penta-1,3-dien-3-yl]oxyethyl]pyrrolidine
CID 126489255
(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
CID 129060012
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine
CID 134576697

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine (CID 177223337) is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine.
What is the SMILES notation for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The canonical SMILES for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine is C=C/C(=C\C=C/C)OC1CCN(C)C1.CC.
What is the InChIKey of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
The InChIKey is LAUHZXHDJWUBGJ-LAIAQJOMSA-N. The full InChI is InChI=1S/C12H19NO.C2H6/c1-4-6-7-11(5-2)14-12-8-9-13(3)10-12;1-2/h4-7,12H,2,8-10H2,1,3H3;1-2H3/b6-4-,11-7+;.
What are the key properties of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine?
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine has a molecular weight of 223.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-methylpyrrolidine is sourced from PubChem (CID 177223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).