1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C17H29FO — CID 143183578

IUPAC1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(F)CCCCC1CCC2C(=O)CCCC12C
InChIInChI=1S/C17H29FO/c1-16(2,18)11-5-4-7-13-9-10-14-15(19)8-6-12-17(13,14)3/h13-14H,4-12H2,1-3H3
InChIKeyYCQXFYFKDPARRH-UHFFFAOYSA-N
MW268.42 g/mol
LogP5.08
Rot. Bonds5

About 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 143183578) has the molecular formula C17H29FO and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID143183578
Molecular FormulaC17H29FO
Molecular Weight268.42 g/mol
Exact Mass268.22
IUPAC Name1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(F)CCCCC1CCC2C(=O)CCCC12C
InChIInChI=1S/C17H29FO/c1-16(2,18)11-5-4-7-13-9-10-14-15(19)8-6-12-17(13,14)3/h13-14H,4-12H2,1-3H3
InChIKeyYCQXFYFKDPARRH-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 166991092
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 90981406
(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70880092
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
CID 166991356
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 143183578) is 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(F)CCCCC1CCC2C(=O)CCCC12C.
What is the InChIKey of 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is YCQXFYFKDPARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FO/c1-16(2,18)11-5-4-7-13-9-10-14-15(19)8-6-12-17(13,14)3/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 268.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 143183578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).