(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one

C18H23NO3 — CID 10957591

IUPAC(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one
SMILESO=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
InChIKeyUUHCCOYKUNWUQJ-XVNBXDOJSA-N
MW301.39 g/mol
LogP3.61
Rot. Bonds6

About (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one

(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one (PubChem CID 10957591) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one.

Molecular Properties

Compound Name(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one
PubChem CID10957591
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one
SMILESO=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
InChIKeyUUHCCOYKUNWUQJ-XVNBXDOJSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one?
The IUPAC name of (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one (CID 10957591) is (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one.
What is the SMILES notation for (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one?
The canonical SMILES for (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one is O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one?
The InChIKey is UUHCCOYKUNWUQJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+.
What are the key properties of (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one?
(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one is sourced from PubChem (CID 10957591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).