4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one

C15H30O7 — CID 57018325

IUPAC4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one
SMILESCCOC(CC(C)=O)(OCC)C(CC(OC)OC)(OC)OC
InChIInChI=1S/C15H30O7/c1-8-21-15(22-9-2,10-12(3)16)14(19-6,20-7)11-13(17-4)18-5/h13H,8-11H2,1-7H3
InChIKeyBRKVEYQNHFBDLF-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.73
Rot. Bonds13

About 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one

4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one (PubChem CID 57018325) has the molecular formula C15H30O7 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one.

Molecular Properties

Compound Name4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one
PubChem CID57018325
Molecular FormulaC15H30O7
Molecular Weight322.40 g/mol
Exact Mass322.20
IUPAC Name4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one
SMILESCCOC(CC(C)=O)(OCC)C(CC(OC)OC)(OC)OC
InChIInChI=1S/C15H30O7/c1-8-21-15(22-9-2,10-12(3)16)14(19-6,20-7)11-13(17-4)18-5/h13H,8-11H2,1-7H3
InChIKeyBRKVEYQNHFBDLF-UHFFFAOYSA-N
XLogP1.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethoxy-1,1-dimethoxybutane
CID 57235388
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
CID 159972312
diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate
CID 172594741
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
CID 71375788
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
1,1,3,3-tetramethoxypentane
CID 173421902
2-amino-4,4-dimethoxy-2-methylbutanamide
CID 66180029
(3-ethoxy-3-methoxypentan-2-yl) acetate
CID 157372291
diethyl 2,2-bis(2-oxopropyl)butanedioate
CID 57049404
acetic acid;1,1,1-triethoxyethane
CID 90101940

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one?
The IUPAC name of 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one (CID 57018325) is 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one.
What is the SMILES notation for 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one?
The canonical SMILES for 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one is CCOC(CC(C)=O)(OCC)C(CC(OC)OC)(OC)OC.
What is the InChIKey of 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one?
The InChIKey is BRKVEYQNHFBDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O7/c1-8-21-15(22-9-2,10-12(3)16)14(19-6,20-7)11-13(17-4)18-5/h13H,8-11H2,1-7H3.
What are the key properties of 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one?
4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one has a molecular weight of 322.40 g/mol, XLogP of 1.73, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one is sourced from PubChem (CID 57018325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).