ethyl (2E)-2,4-dimethylpenta-2,4-dienoate

C9H14O2 — CID 101060189

IUPACethyl (2E)-2,4-dimethylpenta-2,4-dienoate
SMILESC=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-5-11-9(10)8(4)6-7(2)3/h6H,2,5H2,1,3-4H3/b8-6+
InChIKeyDOWUOSCIOBGGOE-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About ethyl (2E)-2,4-dimethylpenta-2,4-dienoate

ethyl (2E)-2,4-dimethylpenta-2,4-dienoate (PubChem CID 101060189) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (2E)-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2,4-dimethylpenta-2,4-dienoate
PubChem CID101060189
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (2E)-2,4-dimethylpenta-2,4-dienoate
SMILESC=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-5-11-9(10)8(4)6-7(2)3/h6H,2,5H2,1,3-4H3/b8-6+
InChIKeyDOWUOSCIOBGGOE-SOFGYWHQSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl trans-2-hexenoate
CID 5364778
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Ethyl 2,4,7-decatrienoate
CID 3018771
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
Ethyl hex-2-enoate
CID 519129
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
2-Methylallyl 2-methylisocrotonate
CID 6437425
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2,4-dimethylpenta-2,4-dienoate (CID 101060189) is ethyl (2E)-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2,4-dimethylpenta-2,4-dienoate is C=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is DOWUOSCIOBGGOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-11-9(10)8(4)6-7(2)3/h6H,2,5H2,1,3-4H3/b8-6+.
What are the key properties of ethyl (2E)-2,4-dimethylpenta-2,4-dienoate?
ethyl (2E)-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 101060189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).