butyl prop-2-enoate;cyclobutene-1-carboxylic acid

C12H18O4 — CID 87104912

IUPACbutyl prop-2-enoate;cyclobutene-1-carboxylic acid
SMILESC=CC(=O)OCCCC.O=C(O)C1=CCC1
InChIInChI=1S/C7H12O2.C5H6O2/c1-3-5-6-9-7(8)4-2;6-5(7)4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2,(H,6,7)
InChIKeyFWOVRKHGXPSFBC-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds5

About butyl prop-2-enoate;cyclobutene-1-carboxylic acid

butyl prop-2-enoate;cyclobutene-1-carboxylic acid (PubChem CID 87104912) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl prop-2-enoate;cyclobutene-1-carboxylic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;cyclobutene-1-carboxylic acid
PubChem CID87104912
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl prop-2-enoate;cyclobutene-1-carboxylic acid
SMILESC=CC(=O)OCCCC.O=C(O)C1=CCC1
InChIInChI=1S/C7H12O2.C5H6O2/c1-3-5-6-9-7(8)4-2;6-5(7)4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2,(H,6,7)
InChIKeyFWOVRKHGXPSFBC-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;1-chlorocyclobutene
CID 88629604
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
butan-2-one;butyl prop-2-enoate
CID 88737685
butyl prop-2-enoate;1,2-xylene
CID 70409011
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;cyclobutene-1-carboxylic acid?
The IUPAC name of butyl prop-2-enoate;cyclobutene-1-carboxylic acid (CID 87104912) is butyl prop-2-enoate;cyclobutene-1-carboxylic acid.
What is the SMILES notation for butyl prop-2-enoate;cyclobutene-1-carboxylic acid?
The canonical SMILES for butyl prop-2-enoate;cyclobutene-1-carboxylic acid is C=CC(=O)OCCCC.O=C(O)C1=CCC1.
What is the InChIKey of butyl prop-2-enoate;cyclobutene-1-carboxylic acid?
The InChIKey is FWOVRKHGXPSFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H6O2/c1-3-5-6-9-7(8)4-2;6-5(7)4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2,(H,6,7).
What are the key properties of butyl prop-2-enoate;cyclobutene-1-carboxylic acid?
butyl prop-2-enoate;cyclobutene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;cyclobutene-1-carboxylic acid is sourced from PubChem (CID 87104912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).