1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol

C22H36O3 — CID 123703893

IUPAC1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
SMILESCCCCCCCCc1ccc(CC(O)C2COC(C)(C)OC2)cc1
InChIInChI=1S/C22H36O3/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-21(23)20-16-24-22(2,3)25-17-20/h11-14,20-21,23H,4-10,15-17H2,1-3H3
InChIKeyQFGGWPNUMVGWNM-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.89
Rot. Bonds10

About 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol

1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol (PubChem CID 123703893) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
PubChem CID123703893
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
SMILESCCCCCCCCc1ccc(CC(O)C2COC(C)(C)OC2)cc1
InChIInChI=1S/C22H36O3/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-21(23)20-16-24-22(2,3)25-17-20/h11-14,20-21,23H,4-10,15-17H2,1-3H3
InChIKeyQFGGWPNUMVGWNM-UHFFFAOYSA-N
XLogP4.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415
1-butyl-4-nonylbenzene
CID 59545302
bis(4-tridecylphenyl)methanol
CID 139673626
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
1-(2-methylpropyl)-4-pentylbenzene
CID 57045392
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060
2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid
CID 91027665
(4-heptylphenyl)borane
CID 123446258

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol (CID 123703893) is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol is CCCCCCCCc1ccc(CC(O)C2COC(C)(C)OC2)cc1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol?
The InChIKey is QFGGWPNUMVGWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-21(23)20-16-24-22(2,3)25-17-20/h11-14,20-21,23H,4-10,15-17H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol?
1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol has a molecular weight of 348.53 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol is sourced from PubChem (CID 123703893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).