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

C10H14O2 — CID 10855849

IUPACethyl 2,5-dimethylhexa-2,3,4-trienoate
SMILESCCOC(=O)C(C)=C=C=C(C)C
InChIInChI=1S/C10H14O2/c1-5-12-10(11)9(4)7-6-8(2)3/h5H2,1-4H3
InChIKeyLAMHYBGPFAPZFP-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds2

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

ethyl 2,5-dimethylhexa-2,3,4-trienoate (PubChem CID 10855849) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl 2,5-dimethylhexa-2,3,4-trienoate.

Molecular Properties

Compound Nameethyl 2,5-dimethylhexa-2,3,4-trienoate
PubChem CID10855849
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethyl 2,5-dimethylhexa-2,3,4-trienoate
SMILESCCOC(=O)C(C)=C=C=C(C)C
InChIInChI=1S/C10H14O2/c1-5-12-10(11)9(4)7-6-8(2)3/h5H2,1-4H3
InChIKeyLAMHYBGPFAPZFP-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethylhexa-2,3,4-trienoate?
The IUPAC name of ethyl 2,5-dimethylhexa-2,3,4-trienoate (CID 10855849) is ethyl 2,5-dimethylhexa-2,3,4-trienoate.
What is the SMILES notation for ethyl 2,5-dimethylhexa-2,3,4-trienoate?
The canonical SMILES for ethyl 2,5-dimethylhexa-2,3,4-trienoate is CCOC(=O)C(C)=C=C=C(C)C.
What is the InChIKey of ethyl 2,5-dimethylhexa-2,3,4-trienoate?
The InChIKey is LAMHYBGPFAPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-12-10(11)9(4)7-6-8(2)3/h5H2,1-4H3.
What are the key properties of ethyl 2,5-dimethylhexa-2,3,4-trienoate?
ethyl 2,5-dimethylhexa-2,3,4-trienoate has a molecular weight of 166.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethylhexa-2,3,4-trienoate is sourced from PubChem (CID 10855849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).