[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C15H22O4 — CID 101287970

IUPAC[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C
InChIInChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+
InChIKeyYUKPREWTVSFVQW-VOTSOKGWSA-N
MW266.34 g/mol
LogP2.41
Rot. Bonds3

About [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 101287970) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID101287970
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C
InChIInChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+
InChIKeyYUKPREWTVSFVQW-VOTSOKGWSA-N
XLogP2.41
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate with MolForge

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Related Compounds

[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15375850
methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
CID 15608902
(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
CID 6504642
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate
CID 162789538
(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
CID 14235472
methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate
CID 46242255
(2Z,4E)-5-[(1R,8S)-3-acetyloxy-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750632
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 101132228
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 73114088
(10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 172794584
[(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate
CID 163057383

Frequently Asked Questions

What is the IUPAC name of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 101287970) is [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C.
What is the InChIKey of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is YUKPREWTVSFVQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+.
What are the key properties of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 101287970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).