4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione

C16H30O4 — CID 87770622

IUPAC4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCCC(C(=O)C(C)(C)C)(C(=O)C(C)(C)C)C(OC)OC
InChIInChI=1S/C16H30O4/c1-10-16(13(19-8)20-9,11(17)14(2,3)4)12(18)15(5,6)7/h13H,10H2,1-9H3
InChIKeyDORUOOCLYJWEDY-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.23
Rot. Bonds6

About 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione

4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 87770622) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID87770622
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCCC(C(=O)C(C)(C)C)(C(=O)C(C)(C)C)C(OC)OC
InChIInChI=1S/C16H30O4/c1-10-16(13(19-8)20-9,11(17)14(2,3)4)12(18)15(5,6)7/h13H,10H2,1-9H3
InChIKeyDORUOOCLYJWEDY-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
CID 116747534
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid
CID 58961056
3,3,5,5-tetramethylheptan-4-one
CID 18520351
2,2-dibromo-1,1-dimethoxyhexan-3-one
CID 10734293
4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
CID 167343881
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
1,1-dimethoxy-2,2-dimethylheptane
CID 173169063
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
1-methoxy-2,2-dimethylbutan-1-ol
CID 20675645
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
3-(dimethoxymethyl)-3-methoxypentan-1-ol
CID 174712865

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione (CID 87770622) is 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione is CCC(C(=O)C(C)(C)C)(C(=O)C(C)(C)C)C(OC)OC.
What is the InChIKey of 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is DORUOOCLYJWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-10-16(13(19-8)20-9,11(17)14(2,3)4)12(18)15(5,6)7/h13H,10H2,1-9H3.
What are the key properties of 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione?
4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 286.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 87770622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).