ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium

C13H25FNO2+ — CID 144854898

IUPACethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium
SMILESCC.CO/C(C)=C(/C=C(\C)F)[OH+]C1CCNC1
InChIInChI=1S/C11H18FNO2.C2H6/c1-8(12)6-11(9(2)14-3)15-10-4-5-13-7-10;1-2/h6,10,13H,4-5,7H2,1-3H3;1-2H3/p+1/b8-6+,11-9-;
InChIKeyRDLCHAKUONDESF-JQTPWIKQSA-O
MW246.35 g/mol
LogP2.65
Rot. Bonds4

About ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium

ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium (PubChem CID 144854898) has the molecular formula C13H25FNO2+ and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium.

Molecular Properties

Compound Nameethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium
PubChem CID144854898
Molecular FormulaC13H25FNO2+
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nameethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium
SMILESCC.CO/C(C)=C(/C=C(\C)F)[OH+]C1CCNC1
InChIInChI=1S/C11H18FNO2.C2H6/c1-8(12)6-11(9(2)14-3)15-10-4-5-13-7-10;1-2/h6,10,13H,4-5,7H2,1-3H3;1-2H3/p+1/b8-6+,11-9-;
InChIKeyRDLCHAKUONDESF-JQTPWIKQSA-O
XLogP2.65
TPSA34.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium?
The IUPAC name of ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium (CID 144854898) is ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium.
What is the SMILES notation for ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium?
The canonical SMILES for ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium is CC.CO/C(C)=C(/C=C(\C)F)[OH+]C1CCNC1.
What is the InChIKey of ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium?
The InChIKey is RDLCHAKUONDESF-JQTPWIKQSA-O. The full InChI is InChI=1S/C11H18FNO2.C2H6/c1-8(12)6-11(9(2)14-3)15-10-4-5-13-7-10;1-2/h6,10,13H,4-5,7H2,1-3H3;1-2H3/p+1/b8-6+,11-9-;.
What are the key properties of ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium?
ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium has a molecular weight of 246.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2Z,4E)-5-fluoro-2-methoxyhexa-2,4-dien-3-yl]-pyrrolidin-3-yloxidanium is sourced from PubChem (CID 144854898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).