1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one

C16H30O3 — CID 10945521

IUPAC1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
SMILESCCCCCC[C@H]1OC[C@H](C(=O)C(C)(C)C)[C@H]1OC
InChIInChI=1S/C16H30O3/c1-6-7-8-9-10-13-14(18-5)12(11-19-13)15(17)16(2,3)4/h12-14H,6-11H2,1-5H3/t12-,13+,14+/m0/s1
InChIKeyAJJXCAVVIWNSAN-BFHYXJOUSA-N
MW270.41 g/mol
LogP3.60
Rot. Bonds7

About 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one

1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 10945521) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
PubChem CID10945521
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
SMILESCCCCCC[C@H]1OC[C@H](C(=O)C(C)(C)C)[C@H]1OC
InChIInChI=1S/C16H30O3/c1-6-7-8-9-10-13-14(18-5)12(11-19-13)15(17)16(2,3)4/h12-14H,6-11H2,1-5H3/t12-,13+,14+/m0/s1
InChIKeyAJJXCAVVIWNSAN-BFHYXJOUSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
CID 57068245
2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid
CID 152632683
2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 162092993
3-methyl-2-pentyloxetane
CID 20557182
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
2-pentyloxolane-3-carboxylic acid
CID 79368786
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(2R,3S)-2-butyl-4-pentyloxolan-3-ol
CID 10965887
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
2-tetradecyloxirane
CID 23741

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one (CID 10945521) is 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one is CCCCCC[C@H]1OC[C@H](C(=O)C(C)(C)C)[C@H]1OC.
What is the InChIKey of 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AJJXCAVVIWNSAN-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-7-8-9-10-13-14(18-5)12(11-19-13)15(17)16(2,3)4/h12-14H,6-11H2,1-5H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one?
1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 270.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10945521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).