ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine

C15H27NO — CID 145472648

IUPACethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
SMILESC=C/C(C)=C\C(=C/C)OC[C@H]1CCCN1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-4-11(3)9-13(5-2)15-10-12-7-6-8-14-12;1-2/h4-5,9,12,14H,1,6-8,10H2,2-3H3;1-2H3/b11-9-,13-5+;/t12-;/m1./s1
InChIKeyHYWZYCMENLZMEI-PTAKVSPQSA-N
MW237.39 g/mol
LogP3.82
Rot. Bonds5

About ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine

ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine (PubChem CID 145472648) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Nameethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
PubChem CID145472648
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
SMILESC=C/C(C)=C\C(=C/C)OC[C@H]1CCCN1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-4-11(3)9-13(5-2)15-10-12-7-6-8-14-12;1-2/h4-5,9,12,14H,1,6-8,10H2,2-3H3;1-2H3/b11-9-,13-5+;/t12-;/m1./s1
InChIKeyHYWZYCMENLZMEI-PTAKVSPQSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
CID 143435286
(1Z,3Z)-3-methyl-5-[(1-methylpyrrolidin-2-yl)methoxy]hexa-1,3,5-trien-1-amine
CID 89355274
2-[(2,6-Dimethylcyclohexa-2,4-dien-1-yl)oxymethyl]pyrrolidine
CID 123251310
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435316
ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435369
(2R)-2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]pyrrolidine
CID 144029622
2-[[(2E)-5-methylhexa-2,4-dien-2-yl]oxymethyl]pyrrolidine
CID 144244266
2-(5-Ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)pyrrolidine
CID 145138570
(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen
CID 145472969
2-(3-Methylbut-2-enoxymethyl)pyrrolidine
CID 62332849
2-[[(E)-but-2-enoxy]methyl]pyrrolidine
CID 62332852

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine?
The IUPAC name of ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine (CID 145472648) is ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine?
The canonical SMILES for ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine is C=C/C(C)=C\C(=C/C)OC[C@H]1CCCN1.CC.
What is the InChIKey of ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine?
The InChIKey is HYWZYCMENLZMEI-PTAKVSPQSA-N. The full InChI is InChI=1S/C13H21NO.C2H6/c1-4-11(3)9-13(5-2)15-10-12-7-6-8-14-12;1-2/h4-5,9,12,14H,1,6-8,10H2,2-3H3;1-2H3/b11-9-,13-5+;/t12-;/m1./s1.
What are the key properties of ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine?
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine has a molecular weight of 237.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 145472648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).