2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane

C22H35NO4 — CID 56968060

IUPAC2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
SMILESCCCCCCCCc1ccc(CCC2([N+](=O)[O-])COC(C)(C)OC2)cc1
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23(24)25)17-26-21(2,3)27-18-22/h11-14H,4-10,15-18H2,1-3H3
InChIKeyZBQQGCDODWOPEO-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.32
Rot. Bonds11

About 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane

2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane (PubChem CID 56968060) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
PubChem CID56968060
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
SMILESCCCCCCCCc1ccc(CCC2([N+](=O)[O-])COC(C)(C)OC2)cc1
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23(24)25)17-26-21(2,3)27-18-22/h11-14H,4-10,15-18H2,1-3H3
InChIKeyZBQQGCDODWOPEO-UHFFFAOYSA-N
XLogP5.32
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415
[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
CID 124562659
1-butyl-4-nonylbenzene
CID 59545302
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
cadmium(2+);bis(4-decylphenolate)
CID 101292611
1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
CID 123703893
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
CID 101305266
CID 59957588
CID 59957588
3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane
CID 134255344
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane?
The IUPAC name of 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane (CID 56968060) is 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane is CCCCCCCCc1ccc(CCC2([N+](=O)[O-])COC(C)(C)OC2)cc1.
What is the InChIKey of 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane?
The InChIKey is ZBQQGCDODWOPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23(24)25)17-26-21(2,3)27-18-22/h11-14H,4-10,15-18H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane?
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane has a molecular weight of 377.53 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 56968060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).