ethyl 5-methylhexa-3,5-dienoate

C9H14O2 — CID 54020800

IUPACethyl 5-methylhexa-3,5-dienoate
SMILESC=C(C)C=CCC(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-11-9(10)7-5-6-8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyKYUABLSJBGJCJY-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About ethyl 5-methylhexa-3,5-dienoate

ethyl 5-methylhexa-3,5-dienoate (PubChem CID 54020800) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl 5-methylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl 5-methylhexa-3,5-dienoate
PubChem CID54020800
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl 5-methylhexa-3,5-dienoate
SMILESC=C(C)C=CCC(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-11-9(10)7-5-6-8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyKYUABLSJBGJCJY-UHFFFAOYSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylhexa-3,5-dienoate?
The IUPAC name of ethyl 5-methylhexa-3,5-dienoate (CID 54020800) is ethyl 5-methylhexa-3,5-dienoate.
What is the SMILES notation for ethyl 5-methylhexa-3,5-dienoate?
The canonical SMILES for ethyl 5-methylhexa-3,5-dienoate is C=C(C)C=CCC(=O)OCC.
What is the InChIKey of ethyl 5-methylhexa-3,5-dienoate?
The InChIKey is KYUABLSJBGJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-11-9(10)7-5-6-8(2)3/h5-6H,2,4,7H2,1,3H3.
What are the key properties of ethyl 5-methylhexa-3,5-dienoate?
ethyl 5-methylhexa-3,5-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 5-methylhexa-3,5-dienoate is sourced from PubChem (CID 54020800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).