1,2-dimethoxyethane;pentan-3-one

C9H20O3 — CID 87877054

IUPAC1,2-dimethoxyethane;pentan-3-one
SMILESCCC(=O)CC.COCCOC
InChIInChI=1S/C5H10O.C4H10O2/c1-3-5(6)4-2;1-5-3-4-6-2/h2*3-4H2,1-2H3
InChIKeyASDJDFABNVWIIL-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.65
Rot. Bonds5

About 1,2-dimethoxyethane;pentan-3-one

1,2-dimethoxyethane;pentan-3-one (PubChem CID 87877054) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,2-dimethoxyethane;pentan-3-one.

Molecular Properties

Compound Name1,2-dimethoxyethane;pentan-3-one
PubChem CID87877054
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,2-dimethoxyethane;pentan-3-one
SMILESCCC(=O)CC.COCCOC
InChIInChI=1S/C5H10O.C4H10O2/c1-3-5(6)4-2;1-5-3-4-6-2/h2*3-4H2,1-2H3
InChIKeyASDJDFABNVWIIL-UHFFFAOYSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
butan-2-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 161208459
benzene;pentan-3-one
CID 67378865
ethane-1,2-diol;pentan-3-one
CID 87374843
1-methoxyheptane-2,5-dione
CID 12648673
2-methoxyethyl hypobromite;propanoic acid
CID 175073331
acetaldehyde;1-methoxybutan-2-one
CID 144521469
2-methylprop-1-ene;pentan-3-one
CID 174897916
disodium;1,2-dimethoxyethane;carbonate
CID 86669059
1,3-bis(2-methoxyethoxy)propan-2-one
CID 14893271

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxyethane;pentan-3-one?
The IUPAC name of 1,2-dimethoxyethane;pentan-3-one (CID 87877054) is 1,2-dimethoxyethane;pentan-3-one.
What is the SMILES notation for 1,2-dimethoxyethane;pentan-3-one?
The canonical SMILES for 1,2-dimethoxyethane;pentan-3-one is CCC(=O)CC.COCCOC.
What is the InChIKey of 1,2-dimethoxyethane;pentan-3-one?
The InChIKey is ASDJDFABNVWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H10O2/c1-3-5(6)4-2;1-5-3-4-6-2/h2*3-4H2,1-2H3.
What are the key properties of 1,2-dimethoxyethane;pentan-3-one?
1,2-dimethoxyethane;pentan-3-one has a molecular weight of 176.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxyethane;pentan-3-one is sourced from PubChem (CID 87877054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).