butyl prop-2-enoate;1-chlorocyclobutene

C11H17ClO2 — CID 88629604

IUPACbutyl prop-2-enoate;1-chlorocyclobutene
SMILESC=CC(=O)OCCCC.ClC1=CCC1
InChIInChI=1S/C7H12O2.C4H5Cl/c1-3-5-6-9-7(8)4-2;5-4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2
InChIKeyWLWBGQGXYMGKJV-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.42
Rot. Bonds4

About butyl prop-2-enoate;1-chlorocyclobutene

butyl prop-2-enoate;1-chlorocyclobutene (PubChem CID 88629604) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is butyl prop-2-enoate;1-chlorocyclobutene.

Molecular Properties

Compound Namebutyl prop-2-enoate;1-chlorocyclobutene
PubChem CID88629604
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Namebutyl prop-2-enoate;1-chlorocyclobutene
SMILESC=CC(=O)OCCCC.ClC1=CCC1
InChIInChI=1S/C7H12O2.C4H5Cl/c1-3-5-6-9-7(8)4-2;5-4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2
InChIKeyWLWBGQGXYMGKJV-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;cyclobutene-1-carboxylic acid
CID 87104912
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
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
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
hexyl prop-2-enoate
CID 17259
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;1-chlorocyclobutene?
The IUPAC name of butyl prop-2-enoate;1-chlorocyclobutene (CID 88629604) is butyl prop-2-enoate;1-chlorocyclobutene.
What is the SMILES notation for butyl prop-2-enoate;1-chlorocyclobutene?
The canonical SMILES for butyl prop-2-enoate;1-chlorocyclobutene is C=CC(=O)OCCCC.ClC1=CCC1.
What is the InChIKey of butyl prop-2-enoate;1-chlorocyclobutene?
The InChIKey is WLWBGQGXYMGKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H5Cl/c1-3-5-6-9-7(8)4-2;5-4-2-1-3-4/h4H,2-3,5-6H2,1H3;2H,1,3H2.
What are the key properties of butyl prop-2-enoate;1-chlorocyclobutene?
butyl prop-2-enoate;1-chlorocyclobutene has a molecular weight of 216.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;1-chlorocyclobutene is sourced from PubChem (CID 88629604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).