methyl (2E)-2,5-dimethylhexa-2,4-dienoate

C9H14O2 — CID 12700317

IUPACmethyl (2E)-2,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(C)C
InChIInChI=1S/C9H14O2/c1-7(2)5-6-8(3)9(10)11-4/h5-6H,1-4H3/b8-6+
InChIKeyJWSLVXSFLAYZKU-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds2

About methyl (2E)-2,5-dimethylhexa-2,4-dienoate

methyl (2E)-2,5-dimethylhexa-2,4-dienoate (PubChem CID 12700317) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (2E)-2,5-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2,5-dimethylhexa-2,4-dienoate
PubChem CID12700317
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (2E)-2,5-dimethylhexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(C)C
InChIInChI=1S/C9H14O2/c1-7(2)5-6-8(3)9(10)11-4/h5-6H,1-4H3/b8-6+
InChIKeyJWSLVXSFLAYZKU-SOFGYWHQSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2,5-dimethylhexa-2,4-dienoate?
The IUPAC name of methyl (2E)-2,5-dimethylhexa-2,4-dienoate (CID 12700317) is methyl (2E)-2,5-dimethylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2,5-dimethylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-2,5-dimethylhexa-2,4-dienoate is COC(=O)/C(C)=C/C=C(C)C.
What is the InChIKey of methyl (2E)-2,5-dimethylhexa-2,4-dienoate?
The InChIKey is JWSLVXSFLAYZKU-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)5-6-8(3)9(10)11-4/h5-6H,1-4H3/b8-6+.
What are the key properties of methyl (2E)-2,5-dimethylhexa-2,4-dienoate?
methyl (2E)-2,5-dimethylhexa-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2,5-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 12700317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).