(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane

C11H22O2 — CID 76963946

IUPAC(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
SMILESCCCCCCC1O[C@@H](C)[C@H](C)O1
InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyMTNLKAOONWIMIT-UWVGGRQHSA-N
MW186.29 g/mol
LogP3.11
Rot. Bonds5

About (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane

(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane (PubChem CID 76963946) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
PubChem CID76963946
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
SMILESCCCCCCC1O[C@@H](C)[C@H](C)O1
InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyMTNLKAOONWIMIT-UWVGGRQHSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane 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

(4S,5R)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963947
(3S)-2-hexyl-3-methyloxirane
CID 22212703
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
3,6-diheptyl-1,2,4,5-tetraoxane
CID 10708512
5-dodecyltetraoxolane
CID 175434452
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane (CID 76963946) is (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane is CCCCCCC1O[C@@H](C)[C@H](C)O1.
What is the InChIKey of (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane?
The InChIKey is MTNLKAOONWIMIT-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane?
(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane has a molecular weight of 186.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane is sourced from PubChem (CID 76963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).