2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde

C13H24O3 — CID 11470213

IUPAC2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCCCCC[C@@H]1C[C@H](CC=O)OC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m1/s1
InChIKeyNGFOWZABEXRSOU-NEPJUHHUSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds6

About 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 11470213) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID11470213
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCCCCC[C@@H]1C[C@H](CC=O)OC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m1/s1
InChIKeyNGFOWZABEXRSOU-NEPJUHHUSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Methoxymethoxy)nonanal
CID 10081576
3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal
CID 11506581
ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
CID 25059017
(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one
CID 101354251
(S)-3-(2-methoxyprop-2-oxy)tetradecanal
CID 10518344
Ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
CID 11139360
2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 11564545
3-(2-Methoxypropan-2-yloxy)tetradecanal
CID 17775506
1-(6-Ethyl-2,2-dimethyl-1,3-dioxan-4-yl)propan-2-one
CID 20771241
Methyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
CID 23352350
Propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
CID 23352411
1-[(4R,6R)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 57409082

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde (CID 11470213) is 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde is CCCCC[C@@H]1C[C@H](CC=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is NGFOWZABEXRSOU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 228.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 11470213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).