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

C19H25NO3 — CID 11141599

IUPAC(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
SMILESO=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+
InChIKeyMIWPBXQTBYPJEF-XBXARRHUSA-N
MW315.41 g/mol
LogP4.00
Rot. Bonds6

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

(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one (PubChem CID 11141599) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one.

Molecular Properties

Compound Name(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
PubChem CID11141599
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
SMILESO=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+
InChIKeyMIWPBXQTBYPJEF-XBXARRHUSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.00
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-piperidin-1-ylhept-6-en-1-one?
The IUPAC name of (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one (CID 11141599) is (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one.
What is the SMILES notation for (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one?
The canonical SMILES for (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one is O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one?
The InChIKey is MIWPBXQTBYPJEF-XBXARRHUSA-N. The full InChI is InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+.
What are the key properties of (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one?
(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.00, 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-piperidin-1-ylhept-6-en-1-one is sourced from PubChem (CID 11141599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).