methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate

C12H18O3 — CID 121014281

IUPACmethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
SMILESCOC(=O)/C=C/C(C)(C)C/C=C/C(C)=O
InChIInChI=1S/C12H18O3/c1-10(13)6-5-8-12(2,3)9-7-11(14)15-4/h5-7,9H,8H2,1-4H3/b6-5+,9-7+
InChIKeyYMHNJZONTYHOCT-SBIWHPGTSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds5

About methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate

methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate (PubChem CID 121014281) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
PubChem CID121014281
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
SMILESCOC(=O)/C=C/C(C)(C)C/C=C/C(C)=O
InChIInChI=1S/C12H18O3/c1-10(13)6-5-8-12(2,3)9-7-11(14)15-4/h5-7,9H,8H2,1-4H3/b6-5+,9-7+
InChIKeyYMHNJZONTYHOCT-SBIWHPGTSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl (E)-4,4,4-trichlorobut-2-enoate
CID 88598085
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
CID 12535674
CID 142476100
CID 142476100
CID 160615105
CID 160615105
(E)-2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
CID 87186287
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl 6-oxohept-2-enoate
CID 71404113
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate (CID 121014281) is methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate is COC(=O)/C=C/C(C)(C)C/C=C/C(C)=O.
What is the InChIKey of methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The InChIKey is YMHNJZONTYHOCT-SBIWHPGTSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(13)6-5-8-12(2,3)9-7-11(14)15-4/h5-7,9H,8H2,1-4H3/b6-5+,9-7+.
What are the key properties of methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate is sourced from PubChem (CID 121014281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).