ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate

C16H26O3 — CID 70167998

IUPACethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
SMILESCCOC(=O)CCCC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O3/c1-5-19-14(18)10-6-9-13(17)15-12(2)8-7-11-16(15,3)4/h5-11H2,1-4H3
InChIKeyURYUMEZHPSGTMY-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.82
Rot. Bonds6

About ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate

ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate (PubChem CID 70167998) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
PubChem CID70167998
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
SMILESCCOC(=O)CCCC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O3/c1-5-19-14(18)10-6-9-13(17)15-12(2)8-7-11-16(15,3)4/h5-11H2,1-4H3
InChIKeyURYUMEZHPSGTMY-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
3,3,6,6-Tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 727017
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 739331
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Stearoyldelicone
CID 15834292
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The IUPAC name of ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate (CID 70167998) is ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The canonical SMILES for ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate is CCOC(=O)CCCC(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The InChIKey is URYUMEZHPSGTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-19-14(18)10-6-9-13(17)15-12(2)8-7-11-16(15,3)4/h5-11H2,1-4H3.
What are the key properties of ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate has a molecular weight of 266.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate is sourced from PubChem (CID 70167998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).