buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid

C14H20O4 — CID 175280821

IUPACbuta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCC=CC.C=CC=C
InChIInChI=1S/C7H10O2.C4H6.C3H4O2/c1-3-5-6-9-7(8)4-2;1-3-4-2;1-2-3(4)5/h3-5H,2,6H2,1H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyYLAXNHGJMXFOHA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.91
Rot. Bonds5

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

buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid (PubChem CID 175280821) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
PubChem CID175280821
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebuta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCC=CC.C=CC=C
InChIInChI=1S/C7H10O2.C4H6.C3H4O2/c1-3-5-6-9-7(8)4-2;1-3-4-2;1-2-3(4)5/h3-5H,2,6H2,1H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyYLAXNHGJMXFOHA-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
but-2-enyl prop-2-enoate;but-2-ynoic acid
CID 175408783
but-2-enyl prop-2-enoate;ethene;trimethoxysilane
CID 174451468
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
but-2-enyl 3-methylbut-2-enoate
CID 57303003
methane;prop-2-enyl prop-2-enoate
CID 87568259
2-(nona-3,7-dienylamino)ethyl prop-2-enoate
CID 173005917
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid (CID 175280821) is buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCC=CC.C=CC=C.
What is the InChIKey of buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is YLAXNHGJMXFOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C4H6.C3H4O2/c1-3-5-6-9-7(8)4-2;1-3-4-2;1-2-3(4)5/h3-5H,2,6H2,1H3;3-4H,1-2H2;2H,1H2,(H,4,5).
What are the key properties of buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid?
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 175280821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).