methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate

C10H10O3 — CID 12535674

IUPACmethyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C/C#C/C=C/C(C)=O
InChIInChI=1S/C10H10O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h5-8H,1-2H3/b7-5+,8-6+
InChIKeyXMODGVVWMALQLH-KQQUZDAGSA-N
MW178.19 g/mol
LogP0.86
Rot. Bonds2

About methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate

methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate (PubChem CID 12535674) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate.

Molecular Properties

Compound Namemethyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
PubChem CID12535674
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C/C#C/C=C/C(C)=O
InChIInChI=1S/C10H10O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h5-8H,1-2H3/b7-5+,8-6+
InChIKeyXMODGVVWMALQLH-KQQUZDAGSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
CID 12031748
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
methyl 10-(2-methylbut-2-enoxy)deca-2,8-dien-4,6-diynoate
CID 162896969
methyl (2E,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 6475134
(Z)-6-(dimethylamino)hex-3-en-5-yn-2-one
CID 14786264
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (Z)-5-tributylstannylpent-2-en-4-ynoate
CID 177462533
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate?
The IUPAC name of methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate (CID 12535674) is methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate.
What is the SMILES notation for methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate?
The canonical SMILES for methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate is COC(=O)/C=C/C#C/C=C/C(C)=O.
What is the InChIKey of methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate?
The InChIKey is XMODGVVWMALQLH-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H10O3/c1-9(11)7-5-3-4-6-8-10(12)13-2/h5-8H,1-2H3/b7-5+,8-6+.
What are the key properties of methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate?
methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate has a molecular weight of 178.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate is sourced from PubChem (CID 12535674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).