tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate

C12H21ClO2 — CID 139889580

IUPACtert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1CCCCCl
InChIInChI=1S/C12H21ClO2/c1-12(2,3)15-11(14)10-8-9(10)6-4-5-7-13/h9-10H,4-8H2,1-3H3
InChIKeyZBUUUSHHVVWDET-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate

tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate (PubChem CID 139889580) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate
PubChem CID139889580
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1CCCCCl
InChIInChI=1S/C12H21ClO2/c1-12(2,3)15-11(14)10-8-9(10)6-4-5-7-13/h9-10H,4-8H2,1-3H3
InChIKeyZBUUUSHHVVWDET-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-tert-butyl (1S,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 163289447
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
tert-butyl 4-chloro-2-ethylcyclohexane-1-carboxylate
CID 169187536
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
tert-butyl 12-chlorododecanoate
CID 155893322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate (CID 139889580) is tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1CC1CCCCCl.
What is the InChIKey of tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate?
The InChIKey is ZBUUUSHHVVWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-12(2,3)15-11(14)10-8-9(10)6-4-5-7-13/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate?
tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate has a molecular weight of 232.75 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorobutyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139889580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).