methyl 2-ethylhexa-2,3-dienoate

C9H14O2 — CID 637807

IUPACmethyl 2-ethylhexa-2,3-dienoate
SMILESCCC=C=C(CC)C(=O)OC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(5-2)9(10)11-3/h6H,4-5H2,1-3H3
InChIKeyDFJBAZWENDSRQF-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-ethylhexa-2,3-dienoate

methyl 2-ethylhexa-2,3-dienoate (PubChem CID 637807) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2-ethylhexa-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-ethylhexa-2,3-dienoate
PubChem CID637807
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2-ethylhexa-2,3-dienoate
SMILESCCC=C=C(CC)C(=O)OC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(5-2)9(10)11-3/h6H,4-5H2,1-3H3
InChIKeyDFJBAZWENDSRQF-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.06
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 methyl 2-ethylhexa-2,3-dienoate?
The IUPAC name of methyl 2-ethylhexa-2,3-dienoate (CID 637807) is methyl 2-ethylhexa-2,3-dienoate.
What is the SMILES notation for methyl 2-ethylhexa-2,3-dienoate?
The canonical SMILES for methyl 2-ethylhexa-2,3-dienoate is CCC=C=C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethylhexa-2,3-dienoate?
The InChIKey is DFJBAZWENDSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-8(5-2)9(10)11-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethylhexa-2,3-dienoate?
methyl 2-ethylhexa-2,3-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylhexa-2,3-dienoate is sourced from PubChem (CID 637807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).