(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one

C13H19NO3 — CID 110838701

IUPAC(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-3-4-5-12(15)14-8-6-13(7-9-14)16-10-11-17-13/h2-5H,6-11H2,1H3/b3-2+,5-4+
InChIKeyLWWZHFXDTWMIPX-MQQKCMAXSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds2

About (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one (PubChem CID 110838701) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
PubChem CID110838701
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-3-4-5-12(15)14-8-6-13(7-9-14)16-10-11-17-13/h2-5H,6-11H2,1H3/b3-2+,5-4+
InChIKeyLWWZHFXDTWMIPX-MQQKCMAXSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 121408514
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylcyclopentyl)methanone
CID 78917556
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958396
2-chloro-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 13018232
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
CID 54422172

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one (CID 110838701) is (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one?
The InChIKey is LWWZHFXDTWMIPX-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-5-12(15)14-8-6-13(7-9-14)16-10-11-17-13/h2-5H,6-11H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 110838701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).