(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane

C16H30O2 — CID 10824861

IUPAC(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](CCCCCC)O[C@H](C(C)C)O1
InChIInChI=1S/C16H30O2/c1-5-7-8-9-11-15-12-14(10-6-2)17-16(18-15)13(3)4/h6,13-16H,2,5,7-12H2,1,3-4H3/t14-,15-,16+/m0/s1
InChIKeySEZONOUIRXPIDY-HRCADAONSA-N
MW254.41 g/mol
LogP4.69
Rot. Bonds8

About (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane

(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane (PubChem CID 10824861) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane
PubChem CID10824861
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](CCCCCC)O[C@H](C(C)C)O1
InChIInChI=1S/C16H30O2/c1-5-7-8-9-11-15-12-14(10-6-2)17-16(18-15)13(3)4/h6,13-16H,2,5,7-12H2,1,3-4H3/t14-,15-,16+/m0/s1
InChIKeySEZONOUIRXPIDY-HRCADAONSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.69
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 (2S,4S,6S)-4-hexyl-2-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane (CID 10824861) is (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane is C=CC[C@H]1C[C@H](CCCCCC)O[C@H](C(C)C)O1.
What is the InChIKey of (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is SEZONOUIRXPIDY-HRCADAONSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-8-9-11-15-12-14(10-6-2)17-16(18-15)13(3)4/h6,13-16H,2,5,7-12H2,1,3-4H3/t14-,15-,16+/m0/s1.
What are the key properties of (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane?
(2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 254.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-hexyl-2-propan-2-yl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 10824861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).