4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one

C16H24O3 — CID 134858471

IUPAC4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
SMILESC=C(C)C1CC(CCOC2CCCCO2)=CCC1=O
InChIInChI=1S/C16H24O3/c1-12(2)14-11-13(6-7-15(14)17)8-10-19-16-5-3-4-9-18-16/h6,14,16H,1,3-5,7-11H2,2H3
InChIKeyAWFGRSGIVQJFLE-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.40
Rot. Bonds5

About 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one

4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one (PubChem CID 134858471) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
PubChem CID134858471
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
SMILESC=C(C)C1CC(CCOC2CCCCO2)=CCC1=O
InChIInChI=1S/C16H24O3/c1-12(2)14-11-13(6-7-15(14)17)8-10-19-16-5-3-4-9-18-16/h6,14,16H,1,3-5,7-11H2,2H3
InChIKeyAWFGRSGIVQJFLE-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.40
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

(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
(10R)-2-methyl-10-(oxan-2-yloxy)undec-2-en-6-one
CID 100939993
1,1-Diethoxy-5,9-dimethyldec-8-en-2-one
CID 20293139
1-(1,3-Dioxan-2-yl)-4,8-dimethylnon-7-en-1-one
CID 20293141
(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
CID 70930108
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-3-en-1-one
CID 121367165
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
methyl (3R)-5-methyl-3-[4-(oxan-2-yloxy)cyclohexa-1,2,3-trien-1-yl]hex-4-enoate
CID 164029718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The IUPAC name of 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one (CID 134858471) is 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one.
What is the SMILES notation for 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The canonical SMILES for 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one is C=C(C)C1CC(CCOC2CCCCO2)=CCC1=O.
What is the InChIKey of 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one?
The InChIKey is AWFGRSGIVQJFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)14-11-13(6-7-15(14)17)8-10-19-16-5-3-4-9-18-16/h6,14,16H,1,3-5,7-11H2,2H3.
What are the key properties of 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one?
4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one has a molecular weight of 264.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one is sourced from PubChem (CID 134858471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).