methyl 2,5-dimethylhexa-2,3,4-trienoate

C9H12O2 — CID 134995058

IUPACmethyl 2,5-dimethylhexa-2,3,4-trienoate
SMILESCOC(=O)C(C)=C=C=C(C)C
InChIInChI=1S/C9H12O2/c1-7(2)5-6-8(3)9(10)11-4/h1-4H3
InChIKeySLNYSTLTNOGTQF-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds1

About methyl 2,5-dimethylhexa-2,3,4-trienoate

methyl 2,5-dimethylhexa-2,3,4-trienoate (PubChem CID 134995058) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 2,5-dimethylhexa-2,3,4-trienoate.

Molecular Properties

Compound Namemethyl 2,5-dimethylhexa-2,3,4-trienoate
PubChem CID134995058
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 2,5-dimethylhexa-2,3,4-trienoate
SMILESCOC(=O)C(C)=C=C=C(C)C
InChIInChI=1S/C9H12O2/c1-7(2)5-6-8(3)9(10)11-4/h1-4H3
InChIKeySLNYSTLTNOGTQF-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethylhexa-2,3,4-trienoate?
The IUPAC name of methyl 2,5-dimethylhexa-2,3,4-trienoate (CID 134995058) is methyl 2,5-dimethylhexa-2,3,4-trienoate.
What is the SMILES notation for methyl 2,5-dimethylhexa-2,3,4-trienoate?
The canonical SMILES for methyl 2,5-dimethylhexa-2,3,4-trienoate is COC(=O)C(C)=C=C=C(C)C.
What is the InChIKey of methyl 2,5-dimethylhexa-2,3,4-trienoate?
The InChIKey is SLNYSTLTNOGTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(2)5-6-8(3)9(10)11-4/h1-4H3.
What are the key properties of methyl 2,5-dimethylhexa-2,3,4-trienoate?
methyl 2,5-dimethylhexa-2,3,4-trienoate has a molecular weight of 152.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethylhexa-2,3,4-trienoate is sourced from PubChem (CID 134995058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).