ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate

C15H26O3 — CID 101036976

IUPACethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate
SMILESCCOC(=O)CCCC[C@@]1(C)CC(=O)C[C@H](C)C1
InChIInChI=1S/C15H26O3/c1-4-18-14(17)7-5-6-8-15(3)10-12(2)9-13(16)11-15/h12H,4-11H2,1-3H3/t12-,15+/m0/s1
InChIKeyZFFAWHUEURXILH-SWLSCSKDSA-N
MW254.37 g/mol
LogP3.51
Rot. Bonds6

About ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate

ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate (PubChem CID 101036976) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate
PubChem CID101036976
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate
SMILESCCOC(=O)CCCC[C@@]1(C)CC(=O)C[C@H](C)C1
InChIInChI=1S/C15H26O3/c1-4-18-14(17)7-5-6-8-15(3)10-12(2)9-13(16)11-15/h12H,4-11H2,1-3H3/t12-,15+/m0/s1
InChIKeyZFFAWHUEURXILH-SWLSCSKDSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl hexanedioate
CID 160747628
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
diethyl icosanedioate
CID 5058538
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
ethyl 2-(1-hydroxy-4-methyl-2-oxocyclopentyl)acetate
CID 57221354
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
CID 59075101
ethyl 5-methoxypentanoate
CID 21476247
ethyl 4-(2-methyl-1,3-dioxol-2-yl)butanoate
CID 156705209
2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
CID 142927950
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate?
The IUPAC name of ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate (CID 101036976) is ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate.
What is the SMILES notation for ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate?
The canonical SMILES for ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate is CCOC(=O)CCCC[C@@]1(C)CC(=O)C[C@H](C)C1.
What is the InChIKey of ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate?
The InChIKey is ZFFAWHUEURXILH-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-18-14(17)7-5-6-8-15(3)10-12(2)9-13(16)11-15/h12H,4-11H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate?
ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate has a molecular weight of 254.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,3R)-1,3-dimethyl-5-oxocyclohexyl]pentanoate is sourced from PubChem (CID 101036976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).