(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane

C18H28O2 — CID 10492741

IUPAC(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@H]1OC(C)(C)OC[C@@H]1CCC#CC1CCCCC1
InChIInChI=1S/C18H28O2/c1-4-17-16(14-19-18(2,3)20-17)13-9-8-12-15-10-6-5-7-11-15/h4,15-17H,1,5-7,9-11,13-14H2,2-3H3/t16-,17+/m0/s1
InChIKeyBGVGNWYOFKTLBU-DLBZAZTESA-N
MW276.42 g/mol
LogP4.30
Rot. Bonds3

About (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane

(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane (PubChem CID 10492741) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane
PubChem CID10492741
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@H]1OC(C)(C)OC[C@@H]1CCC#CC1CCCCC1
InChIInChI=1S/C18H28O2/c1-4-17-16(14-19-18(2,3)20-17)13-9-8-12-15-10-6-5-7-11-15/h4,15-17H,1,5-7,9-11,13-14H2,2-3H3/t16-,17+/m0/s1
InChIKeyBGVGNWYOFKTLBU-DLBZAZTESA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane (CID 10492741) is (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane is C=C[C@H]1OC(C)(C)OC[C@@H]1CCC#CC1CCCCC1.
What is the InChIKey of (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane?
The InChIKey is BGVGNWYOFKTLBU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28O2/c1-4-17-16(14-19-18(2,3)20-17)13-9-8-12-15-10-6-5-7-11-15/h4,15-17H,1,5-7,9-11,13-14H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane?
(4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane has a molecular weight of 276.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-cyclohexylbut-3-ynyl)-4-ethenyl-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 10492741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).