ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate

C15H24O3 — CID 5470128

IUPACethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCCCCC1=O
InChIInChI=1S/C15H24O3/c1-3-12-11-13(15(17)18-4-2)9-7-5-6-8-10-14(12)16/h3,13H,4-11H2,1-2H3/b12-3+
InChIKeyCRJFPHSOLNTUGY-KGVSQERTSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds2

About ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate

ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate (PubChem CID 5470128) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
PubChem CID5470128
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCCCCC1=O
InChIInChI=1S/C15H24O3/c1-3-12-11-13(15(17)18-4-2)9-7-5-6-8-10-14(12)16/h3,13H,4-11H2,1-2H3/b12-3+
InChIKeyCRJFPHSOLNTUGY-KGVSQERTSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
methyl (3E)-3-ethylidene-4-oxocyclohexane-1-carboxylate
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ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
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1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
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ethyl (3S)-1-(5-oxopyrrolidine-2-carbonyl)piperidine-3-carboxylate
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CID 81344952

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate (CID 5470128) is ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate is C/C=C1\CC(C(=O)OCC)CCCCCCC1=O.
What is the InChIKey of ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate?
The InChIKey is CRJFPHSOLNTUGY-KGVSQERTSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-12-11-13(15(17)18-4-2)9-7-5-6-8-10-14(12)16/h3,13H,4-11H2,1-2H3/b12-3+.
What are the key properties of ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate?
ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate is sourced from PubChem (CID 5470128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).