2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol

C17H27NO3 — CID 146385742

IUPAC2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol
SMILESC=C1/C=C(C(O)C(C)CN2CCCC2)/C=C\COCCO1
InChIInChI=1S/C17H27NO3/c1-14(13-18-7-3-4-8-18)17(19)16-6-5-9-20-10-11-21-15(2)12-16/h5-6,12,14,17,19H,2-4,7-11,13H2,1H3/b6-5-,16-12+
InChIKeyYSLYMZOTRGYPJY-NYGIZROYSA-N
MW293.41 g/mol
LogP2.12
Rot. Bonds4

About 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol

2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 146385742) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID146385742
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol
SMILESC=C1/C=C(C(O)C(C)CN2CCCC2)/C=C\COCCO1
InChIInChI=1S/C17H27NO3/c1-14(13-18-7-3-4-8-18)17(19)16-6-5-9-20-10-11-21-15(2)12-16/h5-6,12,14,17,19H,2-4,7-11,13H2,1H3/b6-5-,16-12+
InChIKeyYSLYMZOTRGYPJY-NYGIZROYSA-N
XLogP2.12
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol (CID 146385742) is 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol is C=C1/C=C(C(O)C(C)CN2CCCC2)/C=C\COCCO1.
What is the InChIKey of 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is YSLYMZOTRGYPJY-NYGIZROYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-14(13-18-7-3-4-8-18)17(19)16-6-5-9-20-10-11-21-15(2)12-16/h5-6,12,14,17,19H,2-4,7-11,13H2,1H3/b6-5-,16-12+.
What are the key properties of 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol?
2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6Z,8E)-10-methylidene-3,5-dihydro-2H-1,4-dioxecin-8-yl]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 146385742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).