1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate

C22H44O6 — CID 158191004

IUPAC1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate
SMILESCCCCCCCCCCOCC(C)OC(C)=O.CCOCCC(=O)OCC
InChIInChI=1S/C15H30O3.C7H14O3/c1-4-5-6-7-8-9-10-11-12-17-13-14(2)18-15(3)16;1-3-9-6-5-7(8)10-4-2/h14H,4-13H2,1-3H3;3-6H2,1-2H3
InChIKeyFZTCYVCOWJXMRC-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.07
Rot. Bonds17

About 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate

1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate (PubChem CID 158191004) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate.

Molecular Properties

Compound Name1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate
PubChem CID158191004
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate
SMILESCCCCCCCCCCOCC(C)OC(C)=O.CCOCCC(=O)OCC
InChIInChI=1S/C15H30O3.C7H14O3/c1-4-5-6-7-8-9-10-11-12-17-13-14(2)18-15(3)16;1-3-9-6-5-7(8)10-4-2/h14H,4-13H2,1-3H3;3-6H2,1-2H3
InChIKeyFZTCYVCOWJXMRC-UHFFFAOYSA-N
XLogP5.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxypropan-2-yl acetate
CID 87356806
ethyl 3-ethoxypropanoate;heptan-2-one
CID 87786809
2-acetyloxypropyl hexanoate
CID 130305079
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate
CID 159744680
decyl 3-acetyloxybutanoate
CID 162352833
octyl 6-ethoxyhexanoate
CID 134561594
ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121469676
octyl 4-ethoxybutanoate
CID 134561601
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
hexyl 3-heptoxypropanoate
CID 101325522

Frequently Asked Questions

What is the IUPAC name of 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate?
The IUPAC name of 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate (CID 158191004) is 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate.
What is the SMILES notation for 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate?
The canonical SMILES for 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate is CCCCCCCCCCOCC(C)OC(C)=O.CCOCCC(=O)OCC.
What is the InChIKey of 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate?
The InChIKey is FZTCYVCOWJXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3.C7H14O3/c1-4-5-6-7-8-9-10-11-12-17-13-14(2)18-15(3)16;1-3-9-6-5-7(8)10-4-2/h14H,4-13H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate?
1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate has a molecular weight of 404.59 g/mol, XLogP of 5.07, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate is sourced from PubChem (CID 158191004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).