ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine

C25H44N2O2 — CID 176926604

IUPACethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESC=C1CN2CC(=C)CC2(COCC)C1.C=C1CN2CCCC2(COCC)C1.CC
InChIInChI=1S/C12H19NO.C11H19NO.C2H6/c1-4-14-9-12-5-10(2)7-13(12)8-11(3)6-12;1-3-13-9-11-5-4-6-12(11)8-10(2)7-11;1-2/h2-9H2,1H3;2-9H2,1H3;1-2H3
InChIKeyOBEOFZIOQURLCP-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.83
Rot. Bonds6

About ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine

ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 176926604) has the molecular formula C25H44N2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Nameethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID176926604
Molecular FormulaC25H44N2O2
Molecular Weight404.64 g/mol
Exact Mass404.34
IUPAC Nameethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESC=C1CN2CC(=C)CC2(COCC)C1.C=C1CN2CCCC2(COCC)C1.CC
InChIInChI=1S/C12H19NO.C11H19NO.C2H6/c1-4-14-9-12-5-10(2)7-13(12)8-11(3)6-12;1-3-13-9-11-5-4-6-12(11)8-10(2)7-11;1-2/h2-9H2,1H3;2-9H2,1H3;1-2H3
InChIKeyOBEOFZIOQURLCP-UHFFFAOYSA-N
XLogP4.83
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(ethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-one
CID 170411839
(Z,8S)-8-(ethoxymethyl)-N-methoxy-3,5,6,7-tetrahydro-1H-pyrrolizin-2-imine
CID 176663573
3-methylidene-5-(sulfanyloxymethyl)-1-azabicyclo[3.2.0]heptane
CID 167178876
8a-(ethoxymethyl)-2-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 176568096
(8S)-8-(ethoxymethyl)-5-[2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]propyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170219901
8a-[[(1S)-1-iodoethoxy]methyl]-6-methylidene-1,2,3,5,7,8-hexahydroindolizine
CID 164922775
(2R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-ol
CID 177033202
8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
8-ethynyl-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169448378
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
ethane;8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 169146065
(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379

Frequently Asked Questions

What is the IUPAC name of ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 176926604) is ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine is C=C1CN2CC(=C)CC2(COCC)C1.C=C1CN2CCCC2(COCC)C1.CC.
What is the InChIKey of ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is OBEOFZIOQURLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C11H19NO.C2H6/c1-4-14-9-12-5-10(2)7-13(12)8-11(3)6-12;1-3-13-9-11-5-4-6-12(11)8-10(2)7-11;1-2/h2-9H2,1H3;2-9H2,1H3;1-2H3.
What are the key properties of ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine?
ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine has a molecular weight of 404.64 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(ethoxymethyl)-2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizine;8-(ethoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 176926604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).