(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane

C10H20O2 — CID 36690472

IUPAC(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
SMILESCCCCCC[C@H]1OC[C@H](C)O1
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyGFNFPBSXMBRHRU-UWVGGRQHSA-N
MW172.27 g/mol
LogP2.72
Rot. Bonds5

About (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane

(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane (PubChem CID 36690472) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
PubChem CID36690472
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
SMILESCCCCCC[C@H]1OC[C@H](C)O1
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyGFNFPBSXMBRHRU-UWVGGRQHSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.72
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,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
3-(4-methyl-1,3-dioxolan-2-yl)propan-1-ol
CID 154524660
2-pentadecyl-4-propan-2-yl-1,3-dioxolane
CID 575374
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741
(2S)-2-ethyl-4-methyl-1,3-dioxolane
CID 59047916
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane?
The IUPAC name of (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane (CID 36690472) is (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane?
The canonical SMILES for (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane is CCCCCC[C@H]1OC[C@H](C)O1.
What is the InChIKey of (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane?
The InChIKey is GFNFPBSXMBRHRU-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane?
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane has a molecular weight of 172.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-hexyl-4-methyl-1,3-dioxolane is sourced from PubChem (CID 36690472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).