penta-2,4-dienyl propanoate

C8H12O2 — CID 54073728

IUPACpenta-2,4-dienyl propanoate
SMILESC=CC=CCOC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h3,5-6H,1,4,7H2,2H3
InChIKeyMIGLWGDIGCINAY-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About penta-2,4-dienyl propanoate

penta-2,4-dienyl propanoate (PubChem CID 54073728) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is penta-2,4-dienyl propanoate.

Molecular Properties

Compound Namepenta-2,4-dienyl propanoate
PubChem CID54073728
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namepenta-2,4-dienyl propanoate
SMILESC=CC=CCOC(=O)CC
InChIInChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h3,5-6H,1,4,7H2,2H3
InChIKeyMIGLWGDIGCINAY-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
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

azane;prop-2-enyl propanoate
CID 87729437
propan-2-one;prop-2-enyl propanoate
CID 174904905
chloromethane;prop-2-enyl propanoate
CID 174815872
penta-2,4-dienyl hydrogen carbonate
CID 151360859
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
prop-2-enyl (3E)-hexa-3,5-dienoate
CID 12943289
ethyl hexa-3,5-dienoate
CID 54153384
[(2E,4E)-4-methylhexa-2,4-dienyl] propanoate
CID 15624868
[(Z)-5-[bis(prop-2-enyl)amino]-5-oxopent-2-enyl] propanoate
CID 145491478
[(E)-3-triethoxysilylprop-2-enyl] propanoate
CID 101209443
4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate
CID 101136791
tert-butyl (E)-4-propanoyloxybut-2-enoate
CID 15402795

Frequently Asked Questions

What is the IUPAC name of penta-2,4-dienyl propanoate?
The IUPAC name of penta-2,4-dienyl propanoate (CID 54073728) is penta-2,4-dienyl propanoate.
What is the SMILES notation for penta-2,4-dienyl propanoate?
The canonical SMILES for penta-2,4-dienyl propanoate is C=CC=CCOC(=O)CC.
What is the InChIKey of penta-2,4-dienyl propanoate?
The InChIKey is MIGLWGDIGCINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-7-10-8(9)4-2/h3,5-6H,1,4,7H2,2H3.
What are the key properties of penta-2,4-dienyl propanoate?
penta-2,4-dienyl propanoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-2,4-dienyl propanoate is sourced from PubChem (CID 54073728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).