ethyl (2Z)-3-methylhexa-2,5-dienoate

C9H14O2 — CID 12507274

IUPACethyl (2Z)-3-methylhexa-2,5-dienoate
SMILESC=CC/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-8(3)7-9(10)11-5-2/h4,7H,1,5-6H2,2-3H3/b8-7-
InChIKeyGNCKUIIWGRBVLL-FPLPWBNLSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About ethyl (2Z)-3-methylhexa-2,5-dienoate

ethyl (2Z)-3-methylhexa-2,5-dienoate (PubChem CID 12507274) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (2Z)-3-methylhexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-methylhexa-2,5-dienoate
PubChem CID12507274
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (2Z)-3-methylhexa-2,5-dienoate
SMILESC=CC/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-8(3)7-9(10)11-5-2/h4,7H,1,5-6H2,2-3H3/b8-7-
InChIKeyGNCKUIIWGRBVLL-FPLPWBNLSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-methylhexa-2,5-dienoate?
The IUPAC name of ethyl (2Z)-3-methylhexa-2,5-dienoate (CID 12507274) is ethyl (2Z)-3-methylhexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z)-3-methylhexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z)-3-methylhexa-2,5-dienoate is C=CC/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-3-methylhexa-2,5-dienoate?
The InChIKey is GNCKUIIWGRBVLL-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-8(3)7-9(10)11-5-2/h4,7H,1,5-6H2,2-3H3/b8-7-.
What are the key properties of ethyl (2Z)-3-methylhexa-2,5-dienoate?
ethyl (2Z)-3-methylhexa-2,5-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-methylhexa-2,5-dienoate is sourced from PubChem (CID 12507274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).