ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate

C14H20O3 — CID 101378545

IUPACethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCC12CCCC2=O
InChIInChI=1S/C14H20O3/c1-2-17-13(16)10-11-6-3-4-8-14(11)9-5-7-12(14)15/h10H,2-9H2,1H3/b11-10+
InChIKeyXRYITSLBZVKZGU-ZHACJKMWSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds2

About ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate

ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate (PubChem CID 101378545) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate
PubChem CID101378545
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCC12CCCC2=O
InChIInChI=1S/C14H20O3/c1-2-17-13(16)10-11-6-3-4-8-14(11)9-5-7-12(14)15/h10H,2-9H2,1H3/b11-10+
InChIKeyXRYITSLBZVKZGU-ZHACJKMWSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
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

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CID 10381862
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ethyl (E)-4-cyclohexyl-4-oxobut-2-enoate
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ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
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4-[4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
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CID 14830794
[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate (CID 101378545) is ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate is CCOC(=O)/C=C1\CCCCC12CCCC2=O.
What is the InChIKey of ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate?
The InChIKey is XRYITSLBZVKZGU-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-13(16)10-11-6-3-4-8-14(11)9-5-7-12(14)15/h10H,2-9H2,1H3/b11-10+.
What are the key properties of ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate?
ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate is sourced from PubChem (CID 101378545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).