[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate

C12H18O2 — CID 164591650

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
SMILESC=C/C=C(\C=C)COC(=O)CC(C)C
InChIInChI=1S/C12H18O2/c1-5-7-11(6-2)9-14-12(13)8-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+
InChIKeyZYCYSUYKFZLEEY-YRNVUSSQSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds6

About [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate

[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate (PubChem CID 164591650) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
PubChem CID164591650
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
SMILESC=C/C=C(\C=C)COC(=O)CC(C)C
InChIInChI=1S/C12H18O2/c1-5-7-11(6-2)9-14-12(13)8-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+
InChIKeyZYCYSUYKFZLEEY-YRNVUSSQSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
CID 142538688
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
CID 144950441
[(2E)-2-ethenylpenta-2,4-dienyl] N-(propan-2-ylsulfamoyl)carbamate
CID 176960455
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
CID 142945417
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
(3Z)-4-ethenyl-6-methylocta-1,3,7-triene
CID 145342446
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate (CID 164591650) is [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate is C=C/C=C(\C=C)COC(=O)CC(C)C.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate?
The InChIKey is ZYCYSUYKFZLEEY-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-11(6-2)9-14-12(13)8-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate has a molecular weight of 194.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate is sourced from PubChem (CID 164591650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).