4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one

C17H28O3 — CID 121367165

IUPAC4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one
SMILESCC(C)(C)C1=CCC(=O)C(CCOC2CCCCO2)C1
InChIInChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7,13,16H,4-6,8-12H2,1-3H3
InChIKeySNARTRABDGASQS-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.87
Rot. Bonds4

About 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one

4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one (PubChem CID 121367165) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one
PubChem CID121367165
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one
SMILESCC(C)(C)C1=CCC(=O)C(CCOC2CCCCO2)C1
InChIInChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7,13,16H,4-6,8-12H2,1-3H3
InChIKeySNARTRABDGASQS-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 11806698
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
4-[2-(Oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134858471
(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 134872537
(3R,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 11042794
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 54091048
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 54357058
2,4,4-Trimethyl-3-[15-(oxan-2-yloxy)pentadecyl]cyclohex-2-en-1-one
CID 101890020
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
CID 121367164
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532024
(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532029
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
CID 142558036

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one?
The IUPAC name of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one (CID 121367165) is 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one is CC(C)(C)C1=CCC(=O)C(CCOC2CCCCO2)C1.
What is the InChIKey of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one?
The InChIKey is SNARTRABDGASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7,13,16H,4-6,8-12H2,1-3H3.
What are the key properties of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one?
4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one is sourced from PubChem (CID 121367165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).