3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite

C16H21FO3 — CID 169186239

IUPAC3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
SMILESC=C(CCOF)CC1C=C(C)C2CC(=O)C(C)=CC2O1
InChIInChI=1S/C16H21FO3/c1-10(4-5-19-17)6-13-7-11(2)14-9-15(18)12(3)8-16(14)20-13/h7-8,13-14,16H,1,4-6,9H2,2-3H3
InChIKeyDKUFKEORBZFURO-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite

3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite (PubChem CID 169186239) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite.

Molecular Properties

Compound Name3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
PubChem CID169186239
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
SMILESC=C(CCOF)CC1C=C(C)C2CC(=O)C(C)=CC2O1
InChIInChI=1S/C16H21FO3/c1-10(4-5-19-17)6-13-7-11(2)14-9-15(18)12(3)8-16(14)20-13/h7-8,13-14,16H,1,4-6,9H2,2-3H3
InChIKeyDKUFKEORBZFURO-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.47
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

(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 56929817
(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 123776414
4-(Fluoromethyl)-7-methyl-2-(3-methylbut-3-enoxy)-2,4a,5,8a-tetrahydrochromen-6-one
CID 144343976
4-[(4aR,8aR)-4-(hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
CID 169186244
4-[4-(Hydroxymethyl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl]butyl hypofluorite
CID 169186252
4-Methoxy-2,5-dimethylcyclohex-2-en-1-one
CID 123615702
(2R)-4,7-dimethyl-2-(5-methylhexa-1,5-dien-3-yloxy)-2,4a,5,8a-tetrahydrochromen-6-one;ethane
CID 143984467
2,6-Dimethylhepta-1,5-diene;4-(fluoromethyl)-7-methyl-2-(3-methylbut-3-enoxy)-2,4a,5,8a-tetrahydrochromen-6-one
CID 144343975
(4aR,8aR)-2-(4-hydroxybutyl)-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
CID 169186233
2,6-Dimethylhepta-1,6-diene;ethane;4-(hydroxymethyl)-2-(4-hydroxy-2-methylidenebutyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
CID 169186236
2,6-Dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane
CID 169186238
2,6-Dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one
CID 169186241

Frequently Asked Questions

What is the IUPAC name of 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite?
The IUPAC name of 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite (CID 169186239) is 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite.
What is the SMILES notation for 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite?
The canonical SMILES for 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite is C=C(CCOF)CC1C=C(C)C2CC(=O)C(C)=CC2O1.
What is the InChIKey of 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite?
The InChIKey is DKUFKEORBZFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-10(4-5-19-17)6-13-7-11(2)14-9-15(18)12(3)8-16(14)20-13/h7-8,13-14,16H,1,4-6,9H2,2-3H3.
What are the key properties of 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite?
3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite has a molecular weight of 280.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite is sourced from PubChem (CID 169186239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).