2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one

C14H20O3 — CID 167428330

IUPAC2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one
SMILESCC(=O)/C=C/C1C(=O)C2(CCC1(C)C)OC2C
InChIInChI=1S/C14H20O3/c1-9(15)5-6-11-12(16)14(10(2)17-14)8-7-13(11,3)4/h5-6,10-11H,7-8H2,1-4H3/b6-5+
InChIKeyNBMYDZPQSQZEKG-AATRIKPKSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds2

About 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one

2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one (PubChem CID 167428330) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one
PubChem CID167428330
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one
SMILESCC(=O)/C=C/C1C(=O)C2(CCC1(C)C)OC2C
InChIInChI=1S/C14H20O3/c1-9(15)5-6-11-12(16)14(10(2)17-14)8-7-13(11,3)4/h5-6,10-11H,7-8H2,1-4H3/b6-5+
InChIKeyNBMYDZPQSQZEKG-AATRIKPKSA-N
XLogP2.29
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
CID 171345787
(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione
CID 10990724
Phomactin R
CID 146684486
tagalsin W
CID 163114943
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
5,6,6-Trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro [2.5]octan-4-one
CID 536546
Trans-2,6,6-trimethyl-1-crotonoyl-1,2-epoxycyclohexane
CID 5365829
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 133083326
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614
4,6-Dimethyl-7-prop-1-enyl-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135023117

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one?
The IUPAC name of 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one (CID 167428330) is 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one.
What is the SMILES notation for 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one?
The canonical SMILES for 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one is CC(=O)/C=C/C1C(=O)C2(CCC1(C)C)OC2C.
What is the InChIKey of 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one?
The InChIKey is NBMYDZPQSQZEKG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)5-6-11-12(16)14(10(2)17-14)8-7-13(11,3)4/h5-6,10-11H,7-8H2,1-4H3/b6-5+.
What are the key properties of 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one?
2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one is sourced from PubChem (CID 167428330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).