(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane

C17H32O2 — CID 134854836

IUPAC(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CCC1C[C@H](CCCCCC)OC(C(C)(C)C)O1
InChIInChI=1S/C17H32O2/c1-6-8-9-10-12-15-13-14(11-7-2)18-16(19-15)17(3,4)5/h7,14-16H,2,6,8-13H2,1,3-5H3/t14?,15-,16?/m0/s1
InChIKeyZFXVYDWTQXWKRB-PCKAHOCUSA-N
MW268.44 g/mol
LogP5.08
Rot. Bonds7

About (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane

(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 134854836) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane
PubChem CID134854836
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CCC1C[C@H](CCCCCC)OC(C(C)(C)C)O1
InChIInChI=1S/C17H32O2/c1-6-8-9-10-12-15-13-14(11-7-2)18-16(19-15)17(3,4)5/h7,14-16H,2,6,8-13H2,1,3-5H3/t14?,15-,16?/m0/s1
InChIKeyZFXVYDWTQXWKRB-PCKAHOCUSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-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

[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
CID 10016861
(4S)-2-tert-butyl-4-hexyl-1,3-dioxane
CID 16686367
2-heptyl-4-methyloxetane
CID 174470649
2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane
CID 122644760
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
ethene;2-hexadecyloxirane
CID 174880180
3-ethenyl-4-nonyloxolane
CID 23010493
2-hexadecyloxirane;tetradecane
CID 174899291
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
(2S)-2-pentadecyloxirane
CID 10706151

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane (CID 134854836) is (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane is C=CCC1C[C@H](CCCCCC)OC(C(C)(C)C)O1.
What is the InChIKey of (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is ZFXVYDWTQXWKRB-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H32O2/c1-6-8-9-10-12-15-13-14(11-7-2)18-16(19-15)17(3,4)5/h7,14-16H,2,6,8-13H2,1,3-5H3/t14?,15-,16?/m0/s1.
What are the key properties of (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane?
(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 268.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 134854836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).