[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate

C9H12O3 — CID 141450045

IUPAC[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate
SMILESC=CO/C(C=C)=C\OC(=O)CC
InChIInChI=1S/C9H12O3/c1-4-8(11-6-3)7-12-9(10)5-2/h4,6-7H,1,3,5H2,2H3/b8-7-
InChIKeyDKAYFIFFCRCPQT-FPLPWBNLSA-N
MW168.19 g/mol
LogP2.13
Rot. Bonds5

About [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate

[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate (PubChem CID 141450045) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate.

Molecular Properties

Compound Name[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate
PubChem CID141450045
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate
SMILESC=CO/C(C=C)=C\OC(=O)CC
InChIInChI=1S/C9H12O3/c1-4-8(11-6-3)7-12-9(10)5-2/h4,6-7H,1,3,5H2,2H3/b8-7-
InChIKeyDKAYFIFFCRCPQT-FPLPWBNLSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

but-3-enoic acid;ethenyl propanoate
CID 157316958
1,4-bis(ethenyl)benzene;ethenyl propanoate
CID 174939231
buta-1,3-dien-2-yl propanoate
CID 89118213
prop-2-enoylsulfamoyl propanoate
CID 174441844
[(Z)-2-methyl-3-propanoyloxyprop-2-enyl] propanoate
CID 146216360
ethanol;ethenyl butanoate
CID 87410894
ethanol;ethenyl acetate
CID 87099759
sulfonylmethyl propanoate
CID 150079082
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
azane;prop-2-enyl propanoate
CID 87729437
ethenyl 2-(prop-2-enoylamino)ethyl carbonate
CID 146262036
propanoyl (113C)propanoate
CID 91179573

Frequently Asked Questions

What is the IUPAC name of [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate?
The IUPAC name of [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate (CID 141450045) is [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate.
What is the SMILES notation for [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate?
The canonical SMILES for [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate is C=CO/C(C=C)=C\OC(=O)CC.
What is the InChIKey of [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate?
The InChIKey is DKAYFIFFCRCPQT-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-8(11-6-3)7-12-9(10)5-2/h4,6-7H,1,3,5H2,2H3/b8-7-.
What are the key properties of [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate?
[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate has a molecular weight of 168.19 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate is sourced from PubChem (CID 141450045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).