ethyl 1-but-2-ynylcyclobutane-1-carboxylate

C11H16O2 — CID 20565057

IUPACethyl 1-but-2-ynylcyclobutane-1-carboxylate
SMILESCC#CCC1(C(=O)OCC)CCC1
InChIInChI=1S/C11H16O2/c1-3-5-7-11(8-6-9-11)10(12)13-4-2/h4,6-9H2,1-2H3
InChIKeyQSLCWZKHITYEMH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.13
Rot. Bonds3

About ethyl 1-but-2-ynylcyclobutane-1-carboxylate

ethyl 1-but-2-ynylcyclobutane-1-carboxylate (PubChem CID 20565057) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl 1-but-2-ynylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-2-ynylcyclobutane-1-carboxylate
PubChem CID20565057
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl 1-but-2-ynylcyclobutane-1-carboxylate
SMILESCC#CCC1(C(=O)OCC)CCC1
InChIInChI=1S/C11H16O2/c1-3-5-7-11(8-6-9-11)10(12)13-4-2/h4,6-9H2,1-2H3
InChIKeyQSLCWZKHITYEMH-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate
CID 101028575
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate
CID 149478252
ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride
CID 157324873
1-but-2-ynylcyclopent-3-ene-1-carboxylic acid
CID 164645826
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
CID 11143411

Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-2-ynylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-but-2-ynylcyclobutane-1-carboxylate (CID 20565057) is ethyl 1-but-2-ynylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-but-2-ynylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-but-2-ynylcyclobutane-1-carboxylate is CC#CCC1(C(=O)OCC)CCC1.
What is the InChIKey of ethyl 1-but-2-ynylcyclobutane-1-carboxylate?
The InChIKey is QSLCWZKHITYEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-7-11(8-6-9-11)10(12)13-4-2/h4,6-9H2,1-2H3.
What are the key properties of ethyl 1-but-2-ynylcyclobutane-1-carboxylate?
ethyl 1-but-2-ynylcyclobutane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-2-ynylcyclobutane-1-carboxylate is sourced from PubChem (CID 20565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).