ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate

C20H30O6 — CID 157498788

IUPACethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C=C1CC.CCOC(=O)C1CC(=O)CC1CC
InChIInChI=1S/C10H16O3.C10H14O3/c2*1-3-7-5-8(11)6-9(7)10(12)13-4-2/h7,9H,3-6H2,1-2H3;5,9H,3-4,6H2,1-2H3
InChIKeyBYDRQXLRWDGWQK-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate

ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 157498788) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID157498788
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Nameethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C=C1CC.CCOC(=O)C1CC(=O)CC1CC
InChIInChI=1S/C10H16O3.C10H14O3/c2*1-3-7-5-8(11)6-9(7)10(12)13-4-2/h7,9H,3-6H2,1-2H3;5,9H,3-4,6H2,1-2H3
InChIKeyBYDRQXLRWDGWQK-UHFFFAOYSA-N
XLogP3.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate with MolForge

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Related Compounds

ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide
CID 159307704
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
CID 46214799
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
methyl 2-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 45098848
ethyl 4-ethyl-1-oxidopyrrolidine-3-carboxylate
CID 88508126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate (CID 157498788) is ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate is CCOC(=O)C1CC(=O)C=C1CC.CCOC(=O)C1CC(=O)CC1CC.
What is the InChIKey of ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is BYDRQXLRWDGWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3.C10H14O3/c2*1-3-7-5-8(11)6-9(7)10(12)13-4-2/h7,9H,3-6H2,1-2H3;5,9H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate?
ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 157498788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).