(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde

C16H30O3 — CID 46189219

IUPAC(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
SMILESCCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](C=O)OO1
InChIInChI=1S/C16H30O3/c1-5-8-9-13(6-2)10-16(4)11-14(7-3)15(12-17)18-19-16/h12-15H,5-11H2,1-4H3/t13-,14+,15+,16+/m0/s1
InChIKeyRMNBJNSAHVEYMG-ZJIFWQFVSA-N
MW270.41 g/mol
LogP4.30
Rot. Bonds8

About (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde

(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde (PubChem CID 46189219) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
PubChem CID46189219
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
SMILESCCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](C=O)OO1
InChIInChI=1S/C16H30O3/c1-5-8-9-13(6-2)10-16(4)11-14(7-3)15(12-17)18-19-16/h12-15H,5-11H2,1-4H3/t13-,14+,15+,16+/m0/s1
InChIKeyRMNBJNSAHVEYMG-ZJIFWQFVSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane
CID 46189222
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
1-(2-ethylhexyl)-4,4-dimethylcycloheptan-1-ol
CID 65085643
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
CID 71439512
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984
2-(2-ethylhexyl)oxetane
CID 158420180
3-amino-1-(2-ethylhexyl)cyclobutan-1-ol
CID 80561259
(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine
CID 125472886
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
1-(2-ethylhexyl)cycloheptan-1-ol
CID 63406622

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde?
The IUPAC name of (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde (CID 46189219) is (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde?
The canonical SMILES for (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde is CCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](C=O)OO1.
What is the InChIKey of (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde?
The InChIKey is RMNBJNSAHVEYMG-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-8-9-13(6-2)10-16(4)11-14(7-3)15(12-17)18-19-16/h12-15H,5-11H2,1-4H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde?
(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde has a molecular weight of 270.41 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde is sourced from PubChem (CID 46189219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).