3,3-diethylheptane-2,4-dione;propanedioic acid

C14H24O6 — CID 175306786

IUPAC3,3-diethylheptane-2,4-dione;propanedioic acid
SMILESCCCC(=O)C(CC)(CC)C(C)=O.O=C(O)CC(=O)O
InChIInChI=1S/C11H20O2.C3H4O4/c1-5-8-10(13)11(6-2,7-3)9(4)12;4-2(5)1-3(6)7/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyMZPBWZGIDGSYCD-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.30
Rot. Bonds8

About 3,3-diethylheptane-2,4-dione;propanedioic acid

3,3-diethylheptane-2,4-dione;propanedioic acid (PubChem CID 175306786) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3,3-diethylheptane-2,4-dione;propanedioic acid.

Molecular Properties

Compound Name3,3-diethylheptane-2,4-dione;propanedioic acid
PubChem CID175306786
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name3,3-diethylheptane-2,4-dione;propanedioic acid
SMILESCCCC(=O)C(CC)(CC)C(C)=O.O=C(O)CC(=O)O
InChIInChI=1S/C11H20O2.C3H4O4/c1-5-8-10(13)11(6-2,7-3)9(4)12;4-2(5)1-3(6)7/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyMZPBWZGIDGSYCD-UHFFFAOYSA-N
XLogP2.30
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethylheptane-2,4-dione
CID 174496299
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
pentan-2-one;propanoic acid
CID 162011313
(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
acetic acid;butanoic acid
CID 87533224
acetic acid;butanoic acid
CID 158263120
butanoic acid;4-oxopentanoic acid
CID 87275354
bis(3-oxohexanoic acid);silane
CID 175228530
ethane;3-fluoro-3-methylpentane;pentan-2-one
CID 142363622

Frequently Asked Questions

What is the IUPAC name of 3,3-diethylheptane-2,4-dione;propanedioic acid?
The IUPAC name of 3,3-diethylheptane-2,4-dione;propanedioic acid (CID 175306786) is 3,3-diethylheptane-2,4-dione;propanedioic acid.
What is the SMILES notation for 3,3-diethylheptane-2,4-dione;propanedioic acid?
The canonical SMILES for 3,3-diethylheptane-2,4-dione;propanedioic acid is CCCC(=O)C(CC)(CC)C(C)=O.O=C(O)CC(=O)O.
What is the InChIKey of 3,3-diethylheptane-2,4-dione;propanedioic acid?
The InChIKey is MZPBWZGIDGSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C3H4O4/c1-5-8-10(13)11(6-2,7-3)9(4)12;4-2(5)1-3(6)7/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 3,3-diethylheptane-2,4-dione;propanedioic acid?
3,3-diethylheptane-2,4-dione;propanedioic acid has a molecular weight of 288.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethylheptane-2,4-dione;propanedioic acid is sourced from PubChem (CID 175306786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).