buta-1,3-diene;prop-2-enyl prop-2-enoate

C10H14O2 — CID 87253709

IUPACbuta-1,3-diene;prop-2-enyl prop-2-enoate
SMILESC=CC=C.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C4H6/c1-3-5-8-6(7)4-2;1-3-4-2/h3-4H,1-2,5H2;3-4H,1-2H2
InChIKeyITIKVFDWODWCAJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.26
Rot. Bonds4

About buta-1,3-diene;prop-2-enyl prop-2-enoate

buta-1,3-diene;prop-2-enyl prop-2-enoate (PubChem CID 87253709) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is buta-1,3-diene;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Namebuta-1,3-diene;prop-2-enyl prop-2-enoate
PubChem CID87253709
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namebuta-1,3-diene;prop-2-enyl prop-2-enoate
SMILESC=CC=C.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C4H6/c1-3-5-8-6(7)4-2;1-3-4-2/h3-4H,1-2,5H2;3-4H,1-2H2
InChIKeyITIKVFDWODWCAJ-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;prop-2-enyl prop-2-enoate
CID 87568259
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
ethenyl acetate;prop-2-enyl prop-2-enoate;hydrochloride
CID 88696275
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
prop-2-enylperoxymethyl prop-2-enoate
CID 23533185

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;prop-2-enyl prop-2-enoate?
The IUPAC name of buta-1,3-diene;prop-2-enyl prop-2-enoate (CID 87253709) is buta-1,3-diene;prop-2-enyl prop-2-enoate.
What is the SMILES notation for buta-1,3-diene;prop-2-enyl prop-2-enoate?
The canonical SMILES for buta-1,3-diene;prop-2-enyl prop-2-enoate is C=CC=C.C=CCOC(=O)C=C.
What is the InChIKey of buta-1,3-diene;prop-2-enyl prop-2-enoate?
The InChIKey is ITIKVFDWODWCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H6/c1-3-5-8-6(7)4-2;1-3-4-2/h3-4H,1-2,5H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;prop-2-enyl prop-2-enoate?
buta-1,3-diene;prop-2-enyl prop-2-enoate has a molecular weight of 166.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 87253709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).