1-methoxypropyl acetate;pentan-3-one

C11H22O4 — CID 87792857

IUPAC1-methoxypropyl acetate;pentan-3-one
SMILESCCC(=O)CC.CCC(OC)OC(C)=O
InChIInChI=1S/C6H12O3.C5H10O/c1-4-6(8-3)9-5(2)7;1-3-5(6)4-2/h6H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyATNDXFIYRKJYFI-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.31
Rot. Bonds5

About 1-methoxypropyl acetate;pentan-3-one

1-methoxypropyl acetate;pentan-3-one (PubChem CID 87792857) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1-methoxypropyl acetate;pentan-3-one.

Molecular Properties

Compound Name1-methoxypropyl acetate;pentan-3-one
PubChem CID87792857
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1-methoxypropyl acetate;pentan-3-one
SMILESCCC(=O)CC.CCC(OC)OC(C)=O
InChIInChI=1S/C6H12O3.C5H10O/c1-4-6(8-3)9-5(2)7;1-3-5(6)4-2/h6H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyATNDXFIYRKJYFI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.31
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-acetyloxypropyl propanoate
CID 141272286
1-methoxypentyl acetate
CID 18000534
1-prop-2-enoxypropyl acetate
CID 142726831
1,2-dimethoxyethane;pentan-3-one
CID 87877054
1-methoxypropyl octadecanoate
CID 20514350
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
hydrogen peroxide;pentan-3-one
CID 18361632
pentan-3-one;trihydrochloride
CID 172711203
CID 22902844
CID 22902844
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropyl acetate;pentan-3-one?
The IUPAC name of 1-methoxypropyl acetate;pentan-3-one (CID 87792857) is 1-methoxypropyl acetate;pentan-3-one.
What is the SMILES notation for 1-methoxypropyl acetate;pentan-3-one?
The canonical SMILES for 1-methoxypropyl acetate;pentan-3-one is CCC(=O)CC.CCC(OC)OC(C)=O.
What is the InChIKey of 1-methoxypropyl acetate;pentan-3-one?
The InChIKey is ATNDXFIYRKJYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H10O/c1-4-6(8-3)9-5(2)7;1-3-5(6)4-2/h6H,4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 1-methoxypropyl acetate;pentan-3-one?
1-methoxypropyl acetate;pentan-3-one has a molecular weight of 218.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropyl acetate;pentan-3-one is sourced from PubChem (CID 87792857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).