methyl 4,8-dimethyl-9-oxonona-3,7-dienoate

C12H18O3 — CID 56609469

IUPACmethyl 4,8-dimethyl-9-oxonona-3,7-dienoate
SMILESCOC(=O)CC=C(C)CCC=C(C)C=O
InChIInChI=1S/C12H18O3/c1-10(7-8-12(14)15-3)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBGQKBSJMNKWXPH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds6

About methyl 4,8-dimethyl-9-oxonona-3,7-dienoate

methyl 4,8-dimethyl-9-oxonona-3,7-dienoate (PubChem CID 56609469) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4,8-dimethyl-9-oxonona-3,7-dienoate.

Molecular Properties

Compound Namemethyl 4,8-dimethyl-9-oxonona-3,7-dienoate
PubChem CID56609469
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4,8-dimethyl-9-oxonona-3,7-dienoate
SMILESCOC(=O)CC=C(C)CCC=C(C)C=O
InChIInChI=1S/C12H18O3/c1-10(7-8-12(14)15-3)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBGQKBSJMNKWXPH-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dimethyl-9-oxonona-3,7-dienoate?
The IUPAC name of methyl 4,8-dimethyl-9-oxonona-3,7-dienoate (CID 56609469) is methyl 4,8-dimethyl-9-oxonona-3,7-dienoate.
What is the SMILES notation for methyl 4,8-dimethyl-9-oxonona-3,7-dienoate?
The canonical SMILES for methyl 4,8-dimethyl-9-oxonona-3,7-dienoate is COC(=O)CC=C(C)CCC=C(C)C=O.
What is the InChIKey of methyl 4,8-dimethyl-9-oxonona-3,7-dienoate?
The InChIKey is BGQKBSJMNKWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(7-8-12(14)15-3)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 4,8-dimethyl-9-oxonona-3,7-dienoate?
methyl 4,8-dimethyl-9-oxonona-3,7-dienoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dimethyl-9-oxonona-3,7-dienoate is sourced from PubChem (CID 56609469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).