1,4-diethoxybutan-2-one

C8H16O3 — CID 14434434

IUPAC1,4-diethoxybutan-2-one
SMILESCCOCCC(=O)COCC
InChIInChI=1S/C8H16O3/c1-3-10-6-5-8(9)7-11-4-2/h3-7H2,1-2H3
InChIKeyOLTNIRQRZSEVCN-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.02
Rot. Bonds7

About 1,4-diethoxybutan-2-one

1,4-diethoxybutan-2-one (PubChem CID 14434434) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1,4-diethoxybutan-2-one.

Molecular Properties

Compound Name1,4-diethoxybutan-2-one
PubChem CID14434434
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1,4-diethoxybutan-2-one
SMILESCCOCCC(=O)COCC
InChIInChI=1S/C8H16O3/c1-3-10-6-5-8(9)7-11-4-2/h3-7H2,1-2H3
InChIKeyOLTNIRQRZSEVCN-UHFFFAOYSA-N
XLogP1.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.02
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

1,4-Dimethoxybutan-2-one
CID 266914
4-Butoxy-2-butanone
CID 537791
1,4-Diacetoxy-2-oxobutane
CID 5314565
1-Ethoxy-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103147002
4-(2,2-Difluoroethoxy)-1-propoxybutan-2-one
CID 103147218
4-(2,2-Difluoroethoxy)-1-ethoxybutan-2-one
CID 103147340
4-(2,2-Difluoroethoxy)-1-propan-2-yloxybutan-2-one
CID 103147343
(4-Acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
1-(2-Oxobutoxy)butan-2-one
CID 15083405
1-Butoxybutan-2-one
CID 18000122
4-(4-Propan-2-yloxybutoxy)butan-2-one
CID 21533811
1-Methoxybutane-2,3-dione
CID 23349319

Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxybutan-2-one?
The IUPAC name of 1,4-diethoxybutan-2-one (CID 14434434) is 1,4-diethoxybutan-2-one.
What is the SMILES notation for 1,4-diethoxybutan-2-one?
The canonical SMILES for 1,4-diethoxybutan-2-one is CCOCCC(=O)COCC.
What is the InChIKey of 1,4-diethoxybutan-2-one?
The InChIKey is OLTNIRQRZSEVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-10-6-5-8(9)7-11-4-2/h3-7H2,1-2H3.
What are the key properties of 1,4-diethoxybutan-2-one?
1,4-diethoxybutan-2-one has a molecular weight of 160.21 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxybutan-2-one is sourced from PubChem (CID 14434434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).