(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate

C16H24O5 — CID 19748418

IUPAC(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
SMILESCOC(OC(C)=O)C(COC(C)C)OCc1ccccc1
InChIInChI=1S/C16H24O5/c1-12(2)19-11-15(16(18-4)21-13(3)17)20-10-14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3
InChIKeyYMHCZRLXWJOQGG-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.53
Rot. Bonds9

About (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate

(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate (PubChem CID 19748418) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate.

Molecular Properties

Compound Name(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
PubChem CID19748418
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
SMILESCOC(OC(C)=O)C(COC(C)C)OCc1ccccc1
InChIInChI=1S/C16H24O5/c1-12(2)19-11-15(16(18-4)21-13(3)17)20-10-14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3
InChIKeyYMHCZRLXWJOQGG-UHFFFAOYSA-N
XLogP2.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
1,3,4-trimethoxybutan-2-yloxymethylbenzene
CID 561767
[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(1R,2S)-3-azido-1-dimethoxyphosphoryl-2-phenylmethoxypropyl] acetate
CID 101189575

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate?
The IUPAC name of (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate (CID 19748418) is (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate.
What is the SMILES notation for (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate?
The canonical SMILES for (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate is COC(OC(C)=O)C(COC(C)C)OCc1ccccc1.
What is the InChIKey of (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate?
The InChIKey is YMHCZRLXWJOQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-12(2)19-11-15(16(18-4)21-13(3)17)20-10-14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3.
What are the key properties of (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate?
(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate has a molecular weight of 296.36 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate is sourced from PubChem (CID 19748418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).