2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane

C16H26O2 — CID 20693730

IUPAC2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane
SMILESCC#CC1(C)CCC(CC2COC(C)OC2)CC1
InChIInChI=1S/C16H26O2/c1-4-7-16(3)8-5-14(6-9-16)10-15-11-17-13(2)18-12-15/h13-15H,5-6,8-12H2,1-3H3
InChIKeyDNLWXDDTAWRJAG-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.61
Rot. Bonds2

About 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane

2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane (PubChem CID 20693730) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane
PubChem CID20693730
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane
SMILESCC#CC1(C)CCC(CC2COC(C)OC2)CC1
InChIInChI=1S/C16H26O2/c1-4-7-16(3)8-5-14(6-9-16)10-15-11-17-13(2)18-12-15/h13-15H,5-6,8-12H2,1-3H3
InChIKeyDNLWXDDTAWRJAG-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Fluoro-5-propyl-2-(4-propylcyclohexyl)-1,3-dioxane
CID 15405275
2-[2-(4-Tert-butyl-1-fluorocyclohexyl)ethyl]-1,3-dioxane
CID 176437282
2-(2-Fluoroethyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 18344143
2-[4-(2-Fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 18344184
2-[3,5-Difluoro-4-(3-methylbut-1-ynyl)cyclohexyl]-5-methyl-1,3-dioxane
CID 141938151
5-(Difluoromethyl)-5-propyl-2-(4-propylcyclohexyl)-1,3-dioxane
CID 162005701
5-Methyl-2-pentyl-5-(4-propylcyclohexyl)-1,3-dioxane
CID 13628590
2-[2-(4-Pentylcyclohexyl)ethyl]-5-propyl-1,3-dioxane
CID 18605849
1-[2-(Diethoxymethyl)-1,1-diethoxybutan-2-yl]-4-pentylcyclohexane
CID 18607329
5-Methyl-2-[3-(4-methylcyclohexyl)propyl]-1,3-dioxane
CID 18721136
5-Butan-2-yl-2-(2,4-dimethylcyclohexyl)-5-methyl-1,3-dioxane
CID 19803353
2-(2,4-Dimethylcyclohexyl)-5-methyl-5-propyl-1,3-dioxane
CID 19803361

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane?
The IUPAC name of 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane (CID 20693730) is 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane.
What is the SMILES notation for 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane?
The canonical SMILES for 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane is CC#CC1(C)CCC(CC2COC(C)OC2)CC1.
What is the InChIKey of 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane?
The InChIKey is DNLWXDDTAWRJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-7-16(3)8-5-14(6-9-16)10-15-11-17-13(2)18-12-15/h13-15H,5-6,8-12H2,1-3H3.
What are the key properties of 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane?
2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane has a molecular weight of 250.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane is sourced from PubChem (CID 20693730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).