[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate

C15H22O3 — CID 90970088

IUPAC[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate
SMILESCC(=O)OCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O3/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-18-12(2)16/h6-8,14H,5,9-10H2,1-4H3
InChIKeySVOGJEKGPYEWAF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds4

About [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate

[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate (PubChem CID 90970088) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate.

Molecular Properties

Compound Name[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate
PubChem CID90970088
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate
SMILESCC(=O)OCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O3/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-18-12(2)16/h6-8,14H,5,9-10H2,1-4H3
InChIKeySVOGJEKGPYEWAF-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 162410361
(E)-ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 86644266
(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 14662916
[(E)-2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] acetate
CID 20065165
[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
CID 23564160
2-[(2,6,6-Trimethylcyclohex-2-en-1-yl)methylidene]oxetan-3-one
CID 53947294
[2-Oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] acetate
CID 54436863
Ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 85765412
4a-Methyl-2-oxo-1,2,4a,5,8,8a-hexahydro-1-naphthalenyl acetate
CID 3325707
(6-Ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11665579
[(1R,4aR,8aR)-4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl] acetate
CID 40494121
[(1S,4aR,8aR)-4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl] acetate
CID 40494122

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate?
The IUPAC name of [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate (CID 90970088) is [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate.
What is the SMILES notation for [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate?
The canonical SMILES for [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate is CC(=O)OCC(=O)C=CC1C(C)=CCCC1(C)C.
What is the InChIKey of [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate?
The InChIKey is SVOGJEKGPYEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-18-12(2)16/h6-8,14H,5,9-10H2,1-4H3.
What are the key properties of [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate?
[2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate is sourced from PubChem (CID 90970088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).