(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one

C14H25NO2 — CID 159542504

IUPAC(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
SMILESCC(C)OCCCC/C=C/C(=O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-13(2)17-12-8-4-3-5-9-14(16)15-10-6-7-11-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3/b9-5+
InChIKeyWFRJVCVRSSLUHP-WEVVVXLNSA-N
MW239.36 g/mol
LogP2.76
Rot. Bonds7

About (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one

(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one (PubChem CID 159542504) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
PubChem CID159542504
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
SMILESCC(C)OCCCC/C=C/C(=O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-13(2)17-12-8-4-3-5-9-14(16)15-10-6-7-11-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3/b9-5+
InChIKeyWFRJVCVRSSLUHP-WEVVVXLNSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?
The IUPAC name of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one (CID 159542504) is (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one.
What is the SMILES notation for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?
The canonical SMILES for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one is CC(C)OCCCC/C=C/C(=O)N1CCCC1.
What is the InChIKey of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?
The InChIKey is WFRJVCVRSSLUHP-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2)17-12-8-4-3-5-9-14(16)15-10-6-7-11-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3/b9-5+.
What are the key properties of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?
(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one is sourced from PubChem (CID 159542504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).