(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane

C12H23ClO — CID 15865907

IUPAC(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane
SMILESCCCCCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1
InChIInChI=1S/C12H23ClO/c1-3-4-5-6-7-12-9-11(13)8-10(2)14-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyPCGPJYCXUHHFAI-WOPDTQHZSA-N
MW218.77 g/mol
LogP4.13
Rot. Bonds5

About (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane

(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane (PubChem CID 15865907) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane
PubChem CID15865907
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane
SMILESCCCCCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1
InChIInChI=1S/C12H23ClO/c1-3-4-5-6-7-12-9-11(13)8-10(2)14-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyPCGPJYCXUHHFAI-WOPDTQHZSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
CID 131010757
2-heptyl-4-methyloxetane
CID 174470649
2-methyl-5-octadecyloxolane
CID 167511066
(2R,6R)-4-chloro-2,6-dimethyloxane
CID 124564332
(2S,4R,6S)-6-hexyl-2-methyl-1,3-dioxan-4-ol
CID 10397949
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-butyl-4-chloro-6-phenyloxane
CID 101188329
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane?
The IUPAC name of (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane (CID 15865907) is (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane.
What is the SMILES notation for (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane?
The canonical SMILES for (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane is CCCCCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1.
What is the InChIKey of (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane?
The InChIKey is PCGPJYCXUHHFAI-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H23ClO/c1-3-4-5-6-7-12-9-11(13)8-10(2)14-12/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane?
(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane has a molecular weight of 218.77 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane is sourced from PubChem (CID 15865907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).