(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid

C14H21NO6 — CID 142800259

IUPAC(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCN1CCC2(CC1)OCCO2
InChIInChI=1S/C14H21NO6/c16-12(17)2-3-13(18)19-9-1-6-15-7-4-14(5-8-15)20-10-11-21-14/h2-3H,1,4-11H2,(H,16,17)/b3-2+
InChIKeyNKSUPKTVUNREOQ-NSCUHMNNSA-N
MW299.32 g/mol
LogP0.40
Rot. Bonds6

About (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid

(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid (PubChem CID 142800259) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
PubChem CID142800259
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCN1CCC2(CC1)OCCO2
InChIInChI=1S/C14H21NO6/c16-12(17)2-3-13(18)19-9-1-6-15-7-4-14(5-8-15)20-10-11-21-14/h2-3H,1,4-11H2,(H,16,17)/b3-2+
InChIKeyNKSUPKTVUNREOQ-NSCUHMNNSA-N
XLogP0.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid (CID 142800259) is (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCCCN1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid?
The InChIKey is NKSUPKTVUNREOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H21NO6/c16-12(17)2-3-13(18)19-9-1-6-15-7-4-14(5-8-15)20-10-11-21-14/h2-3H,1,4-11H2,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid has a molecular weight of 299.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 142800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).