1-acetyloxypropyl propanoate

C8H14O4 — CID 141272286

IUPAC1-acetyloxypropyl propanoate
SMILESCCC(=O)OC(CC)OC(C)=O
InChIInChI=1S/C8H14O4/c1-4-7(10)12-8(5-2)11-6(3)9/h8H,4-5H2,1-3H3
InChIKeyCRAQHOLEYMXGKC-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.24
Rot. Bonds4

About 1-acetyloxypropyl propanoate

1-acetyloxypropyl propanoate (PubChem CID 141272286) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-acetyloxypropyl propanoate.

Molecular Properties

Compound Name1-acetyloxypropyl propanoate
PubChem CID141272286
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-acetyloxypropyl propanoate
SMILESCCC(=O)OC(CC)OC(C)=O
InChIInChI=1S/C8H14O4/c1-4-7(10)12-8(5-2)11-6(3)9/h8H,4-5H2,1-3H3
InChIKeyCRAQHOLEYMXGKC-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropyl acetate;pentan-3-one
CID 87792857
propan-2-one;propan-2-yl propanoate
CID 161266557
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
3-propanoyloxybutan-2-yl propanoate
CID 14494224
1-propanoyloxyoctadecyl propanoate
CID 154386000
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-[1-[ethoxy(dimethyl)silyl]propoxy]propyl propanoate
CID 141322875
1-[[diethoxy(ethyl)silyl]methoxy]propyl propanoate
CID 141200066
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
1-prop-2-enoxypropyl acetate
CID 142726831

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxypropyl propanoate?
The IUPAC name of 1-acetyloxypropyl propanoate (CID 141272286) is 1-acetyloxypropyl propanoate.
What is the SMILES notation for 1-acetyloxypropyl propanoate?
The canonical SMILES for 1-acetyloxypropyl propanoate is CCC(=O)OC(CC)OC(C)=O.
What is the InChIKey of 1-acetyloxypropyl propanoate?
The InChIKey is CRAQHOLEYMXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-7(10)12-8(5-2)11-6(3)9/h8H,4-5H2,1-3H3.
What are the key properties of 1-acetyloxypropyl propanoate?
1-acetyloxypropyl propanoate has a molecular weight of 174.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxypropyl propanoate is sourced from PubChem (CID 141272286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).