ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate

C13H22O3 — CID 144911799

IUPACethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate
SMILESCC.CCOC(=O)C1=C(C(C)=O)CC(C)C1
InChIInChI=1S/C11H16O3.C2H6/c1-4-14-11(13)10-6-7(2)5-9(10)8(3)12;1-2/h7H,4-6H2,1-3H3;1-2H3
InChIKeyMYJADCAGUONOPS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds3

About ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate

ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate (PubChem CID 144911799) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate
PubChem CID144911799
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate
SMILESCC.CCOC(=O)C1=C(C(C)=O)CC(C)C1
InChIInChI=1S/C11H16O3.C2H6/c1-4-14-11(13)10-6-7(2)5-9(10)8(3)12;1-2/h7H,4-6H2,1-3H3;1-2H3
InChIKeyMYJADCAGUONOPS-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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MKN-003a
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2-Hexyl-3-methylmaleic anhydride
CID 11127184
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
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(4S,10R)-10-Ethyl-5,9,10,11-tetrahydro-4-propyl-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone
CID 164723
(6E,10R,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
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CID 94201
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
Curdionolide B
CID 44254211

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate?
The IUPAC name of ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate (CID 144911799) is ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate.
What is the SMILES notation for ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate?
The canonical SMILES for ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate is CC.CCOC(=O)C1=C(C(C)=O)CC(C)C1.
What is the InChIKey of ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate?
The InChIKey is MYJADCAGUONOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C2H6/c1-4-14-11(13)10-6-7(2)5-9(10)8(3)12;1-2/h7H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate?
ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-acetyl-4-methylcyclopentene-1-carboxylate is sourced from PubChem (CID 144911799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).