(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane

C16H32O2 — CID 134936917

IUPAC(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@@]1(C)CC(C)(C)O[C@@H](C(C)C)O1
InChIInChI=1S/C16H32O2/c1-7-8-9-10-11-16(6)12-15(4,5)17-14(18-16)13(2)3/h13-14H,7-12H2,1-6H3/t14-,16+/m1/s1
InChIKeyXZQLWOAGPLMJAW-ZBFHGGJFSA-N
MW256.43 g/mol
LogP4.91
Rot. Bonds6

About (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane

(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane (PubChem CID 134936917) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane
PubChem CID134936917
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane
SMILESCCCCCC[C@@]1(C)CC(C)(C)O[C@@H](C(C)C)O1
InChIInChI=1S/C16H32O2/c1-7-8-9-10-11-16(6)12-15(4,5)17-14(18-16)13(2)3/h13-14H,7-12H2,1-6H3/t14-,16+/m1/s1
InChIKeyXZQLWOAGPLMJAW-ZBFHGGJFSA-N
XLogP4.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hexadecyl-2,4-dimethyloxetane
CID 11638167
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
2-methyl-2-pentyloxirane
CID 559073
5-hexyl-5-methyloxolan-2-ol
CID 134558115
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906
2-dodecyl-2,6,6-trimethyloxane
CID 134843954
2,2,6-trimethyl-6-pentylmorpholine
CID 80558946
2-butyl-4,5-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 91236207

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane?
The IUPAC name of (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane (CID 134936917) is (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane is CCCCCC[C@@]1(C)CC(C)(C)O[C@@H](C(C)C)O1.
What is the InChIKey of (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane?
The InChIKey is XZQLWOAGPLMJAW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H32O2/c1-7-8-9-10-11-16(6)12-15(4,5)17-14(18-16)13(2)3/h13-14H,7-12H2,1-6H3/t14-,16+/m1/s1.
What are the key properties of (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane?
(2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane has a molecular weight of 256.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hexyl-4,6,6-trimethyl-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 134936917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).