4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial

C11H12O4 — CID 166065347

IUPAC4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial
SMILESCC(C)(CC(=C=O)C=O)CC(=C=O)C=O
InChIInChI=1S/C11H12O4/c1-11(2,3-9(5-12)6-13)4-10(7-14)8-15/h5,7H,3-4H2,1-2H3
InChIKeyOBOSYFIRNQFDHD-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.71
Rot. Bonds6

About 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial

4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial (PubChem CID 166065347) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial.

Molecular Properties

Compound Name4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial
PubChem CID166065347
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial
SMILESCC(C)(CC(=C=O)C=O)CC(=C=O)C=O
InChIInChI=1S/C11H12O4/c1-11(2,3-9(5-12)6-13)4-10(7-14)8-15/h5,7H,3-4H2,1-2H3
InChIKeyOBOSYFIRNQFDHD-UHFFFAOYSA-N
XLogP0.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 529962
(E)-3,5,5-trimethylhex-2-enal
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CID 71479044
(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
CID 131408574
2-formyl-2,3,3-trimethylpentanedioic acid
CID 88635731
2-(bromomethyl)-3,3-dimethylbut-1-en-1-one
CID 141406316
3-amino-2,2-dimethylpropanal;carbon dioxide
CID 161067598
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
6-hydroxy-2,5,5-trimethylhexanal
CID 57206328
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
(Z)-4,6,6-trimethylhept-3-en-2-one
CID 12636167
(E)-4-hydroxy-2-methoxybut-2-enal
CID 169489124

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial?
The IUPAC name of 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial (CID 166065347) is 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial.
What is the SMILES notation for 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial?
The canonical SMILES for 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial is CC(C)(CC(=C=O)C=O)CC(=C=O)C=O.
What is the InChIKey of 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial?
The InChIKey is OBOSYFIRNQFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-11(2,3-9(5-12)6-13)4-10(7-14)8-15/h5,7H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial?
4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial has a molecular weight of 208.21 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,6-bis(oxomethylidene)heptanedial is sourced from PubChem (CID 166065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).