6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

C23H44O5 — CID 123291310

IUPAC6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCCC(C)CC(C)CCCCC(CC1CC(C=O)OC(C)(C)O1)OC(C)(C)O
InChIInChI=1S/C23H44O5/c1-8-17(2)13-18(3)11-9-10-12-19(26-22(4,5)25)14-20-15-21(16-24)28-23(6,7)27-20/h16-21,25H,8-15H2,1-7H3
InChIKeyWLRNCIHKPPNCOE-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.23
Rot. Bonds13

About 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 123291310) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID123291310
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCCC(C)CC(C)CCCCC(CC1CC(C=O)OC(C)(C)O1)OC(C)(C)O
InChIInChI=1S/C23H44O5/c1-8-17(2)13-18(3)11-9-10-12-19(26-22(4,5)25)14-20-15-21(16-24)28-23(6,7)27-20/h16-21,25H,8-15H2,1-7H3
InChIKeyWLRNCIHKPPNCOE-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde 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

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249807
3-[(2S,3R,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 11821346
3-[6-Methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 21923417
3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 87287016
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid
CID 87827690
2-(6-Formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid
CID 91085869
[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 118909426
(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
CID 142203936
(4R,6S)-4-hydroxy-6-methyl-2-(2-octyldodecoxy)oxan-3-one
CID 144591235
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 144843584
[(2S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 165054522
(2S)-2-methoxy-3-[(2S,5R,6S)-6-methoxy-5-methyloxan-2-yl]propanal
CID 10560666

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 123291310) is 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CCC(C)CC(C)CCCCC(CC1CC(C=O)OC(C)(C)O1)OC(C)(C)O.
What is the InChIKey of 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is WLRNCIHKPPNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-8-17(2)13-18(3)11-9-10-12-19(26-22(4,5)25)14-20-15-21(16-24)28-23(6,7)27-20/h16-21,25H,8-15H2,1-7H3.
What are the key properties of 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 400.60 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 123291310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).