[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate

C17H24O5 — CID 71426842

IUPAC[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CCCCOc1cccc(C=O)c1
InChIInChI=1S/C17H24O5/c1-2-6-17(20)22-13-15(19)8-3-4-10-21-16-9-5-7-14(11-16)12-18/h5,7,9,11-12,15,19H,2-4,6,8,10,13H2,1H3/t15-/m0/s1
InChIKeyLADAIWCUPXWTRS-HNNXBMFYSA-N
MW308.37 g/mol
LogP2.75
Rot. Bonds11

About [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate

[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate (PubChem CID 71426842) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate.

Molecular Properties

Compound Name[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate
PubChem CID71426842
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CCCCOc1cccc(C=O)c1
InChIInChI=1S/C17H24O5/c1-2-6-17(20)22-13-15(19)8-3-4-10-21-16-9-5-7-14(11-16)12-18/h5,7,9,11-12,15,19H,2-4,6,8,10,13H2,1H3/t15-/m0/s1
InChIKeyLADAIWCUPXWTRS-HNNXBMFYSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.75
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'}

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Related Compounds

3-butoxybenzaldehyde;ethane
CID 91380350
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
2-(3-formylphenoxy)octanamide
CID 123140389
3-(3-oxopropoxy)benzaldehyde
CID 63040628
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
butanoic acid;3-methoxybenzaldehyde
CID 143463014
[3-[[3-formyl-5-[3-octanoyloxy-2-(octanoyloxymethyl)propoxy]phenoxy]methyl]-4-octanoyloxybutyl] octanoate
CID 163780849
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate?
The IUPAC name of [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate (CID 71426842) is [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate.
What is the SMILES notation for [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate?
The canonical SMILES for [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate is CCCC(=O)OC[C@@H](O)CCCCOc1cccc(C=O)c1.
What is the InChIKey of [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate?
The InChIKey is LADAIWCUPXWTRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24O5/c1-2-6-17(20)22-13-15(19)8-3-4-10-21-16-9-5-7-14(11-16)12-18/h5,7,9,11-12,15,19H,2-4,6,8,10,13H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate?
[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate has a molecular weight of 308.37 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate is sourced from PubChem (CID 71426842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).