8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C12H19NO3 — CID 167274139

IUPAC8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC=C(/C=C/OC)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO3/c1-11(3-8-14-2)13-6-4-12(5-7-13)15-9-10-16-12/h3,8H,1,4-7,9-10H2,2H3/b8-3+
InChIKeyOJLYBRILFHFGQS-FPYGCLRLSA-N
MW225.29 g/mol
LogP1.50
Rot. Bonds3

About 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 167274139) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID167274139
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC=C(/C=C/OC)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO3/c1-11(3-8-14-2)13-6-4-12(5-7-13)15-9-10-16-12/h3,8H,1,4-7,9-10H2,2H3/b8-3+
InChIKeyOJLYBRILFHFGQS-FPYGCLRLSA-N
XLogP1.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxypropan-1-one
CID 115588850
(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
CID 110838701
methyl 1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 110396649
N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 75415321
8-(3-methylbut-3-enyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 114448872
sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
CID 87287028
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103520062
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
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
ethyl 4-[1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978481

Frequently Asked Questions

What is the IUPAC name of 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 167274139) is 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is C=C(/C=C/OC)N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is OJLYBRILFHFGQS-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(3-8-14-2)13-6-4-12(5-7-13)15-9-10-16-12/h3,8H,1,4-7,9-10H2,2H3/b8-3+.
What are the key properties of 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 225.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3E)-4-methoxybuta-1,3-dien-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 167274139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).