penta-1,4-dien-2-yl prop-2-enoate

C8H10O2 — CID 175556103

IUPACpenta-1,4-dien-2-yl prop-2-enoate
SMILESC=CCC(=C)OC(=O)C=C
InChIInChI=1S/C8H10O2/c1-4-6-7(3)10-8(9)5-2/h4-5H,1-3,6H2
InChIKeyQTHMDHWMUWDVKQ-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.81
Rot. Bonds4

About penta-1,4-dien-2-yl prop-2-enoate

penta-1,4-dien-2-yl prop-2-enoate (PubChem CID 175556103) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is penta-1,4-dien-2-yl prop-2-enoate.

Molecular Properties

Compound Namepenta-1,4-dien-2-yl prop-2-enoate
PubChem CID175556103
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namepenta-1,4-dien-2-yl prop-2-enoate
SMILESC=CCC(=C)OC(=O)C=C
InChIInChI=1S/C8H10O2/c1-4-6-7(3)10-8(9)5-2/h4-5H,1-3,6H2
InChIKeyQTHMDHWMUWDVKQ-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

penta-1,4-dien-2-yl acetate
CID 87522021
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
2-prop-2-enoyloxyprop-2-enoic acid
CID 57160830
2-methoxypenta-1,4-diene
CID 12625760
diprop-2-enoyl pentanedioate
CID 54164041
prop-2-enoyl undec-10-enoate;zinc
CID 174962739
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
1,2,2-trihydroxyethenyl prop-2-enoate
CID 140527484
acetyl prop-2-enoate;ethene
CID 157340658
methane;prop-2-enyl prop-2-enoate
CID 87568259

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-2-yl prop-2-enoate?
The IUPAC name of penta-1,4-dien-2-yl prop-2-enoate (CID 175556103) is penta-1,4-dien-2-yl prop-2-enoate.
What is the SMILES notation for penta-1,4-dien-2-yl prop-2-enoate?
The canonical SMILES for penta-1,4-dien-2-yl prop-2-enoate is C=CCC(=C)OC(=O)C=C.
What is the InChIKey of penta-1,4-dien-2-yl prop-2-enoate?
The InChIKey is QTHMDHWMUWDVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-6-7(3)10-8(9)5-2/h4-5H,1-3,6H2.
What are the key properties of penta-1,4-dien-2-yl prop-2-enoate?
penta-1,4-dien-2-yl prop-2-enoate has a molecular weight of 138.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-2-yl prop-2-enoate is sourced from PubChem (CID 175556103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).