8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane

C20H29FO2 — CID 156796429

IUPAC8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane
SMILESCCC(C)CC1(c2ccc(F)cc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C20H29FO2/c1-4-15(2)14-19(18-6-5-17(21)13-16(18)3)7-9-20(10-8-19)22-11-12-23-20/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyFSXAFKXLKBKKSB-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.13
Rot. Bonds4

About 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane

8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 156796429) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane
PubChem CID156796429
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane
SMILESCCC(C)CC1(c2ccc(F)cc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C20H29FO2/c1-4-15(2)14-19(18-6-5-17(21)13-16(18)3)7-9-20(10-8-19)22-11-12-23-20/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyFSXAFKXLKBKKSB-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-Tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane
CID 11427923
8-[4-(4-Methylphenyl)-3-cyclohexen-1-yl]-1,4-dioxaspiro[4.5]decane
CID 91980675
8-(4-(4-Methylphenyl)cyclohexyl)-1,4-dioxaspiro(4.5)decane
CID 101232052
US20240150293, Example 64
CID 58909873
8-[4-(2,3-Difluorophenyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 11045760
5-Butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane
CID 102508598
(4S)-4-[(1S,2R,3S)-2-fluoro-3-phenylcyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 122208006
(4S)-4-[(1R,2R,3S)-2-fluoro-3-phenylcyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 134967207
(4R)-2,2-dimethyl-4-[(2R)-4-phenylbutan-2-yl]-1,3-dioxolane
CID 21676737
8-Phenyl-1,4-dioxaspiro[4,5]decane
CID 10878623
(4,4-Diethoxycyclohexyl)benzene
CID 11043106
6-Phenyl-1,4-dioxaspiro[4.5]decane
CID 85612587

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane (CID 156796429) is 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane is CCC(C)CC1(c2ccc(F)cc2C)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is FSXAFKXLKBKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO2/c1-4-15(2)14-19(18-6-5-17(21)13-16(18)3)7-9-20(10-8-19)22-11-12-23-20/h5-6,13,15H,4,7-12,14H2,1-3H3.
What are the key properties of 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane?
8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 320.45 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 156796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).