ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate

C12H18O3 — CID 12772222

IUPACethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC1=CCCC1)C(C)=O
InChIInChI=1S/C12H18O3/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-10/h6,11H,3-5,7-8H2,1-2H3
InChIKeyPSWCNFPLNNXWGG-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate

ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate (PubChem CID 12772222) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate
PubChem CID12772222
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC1=CCCC1)C(C)=O
InChIInChI=1S/C12H18O3/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-10/h6,11H,3-5,7-8H2,1-2H3
InChIKeyPSWCNFPLNNXWGG-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 40467981
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellene lactone
CID 108533
11Alpha,13-Dihydrotomentosin
CID 14282663
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate (CID 12772222) is ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate is CCOC(=O)C(CC1=CCCC1)C(C)=O.
What is the InChIKey of ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate?
The InChIKey is PSWCNFPLNNXWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-12(14)11(9(2)13)8-10-6-4-5-7-10/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate?
ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate is sourced from PubChem (CID 12772222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).