2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one

C16H26O2 — CID 103447313

IUPAC2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H26O2/c1-3-13(4-2)15(17)14-8-11-18-16(12-14)9-6-5-7-10-16/h3,14H,4-12H2,1-2H3
InChIKeyCTKGRGRNNPIUAS-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.04
Rot. Bonds3

About 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one

2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one (PubChem CID 103447313) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one
PubChem CID103447313
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H26O2/c1-3-13(4-2)15(17)14-8-11-18-16(12-14)9-6-5-7-10-16/h3,14H,4-12H2,1-2H3
InChIKeyCTKGRGRNNPIUAS-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The IUPAC name of 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one (CID 103447313) is 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one.
What is the SMILES notation for 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The canonical SMILES for 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one is CC=C(CC)C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The InChIKey is CTKGRGRNNPIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-13(4-2)15(17)14-8-11-18-16(12-14)9-6-5-7-10-16/h3,14H,4-12H2,1-2H3.
What are the key properties of 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one?
2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one is sourced from PubChem (CID 103447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).