[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate

C12H17ClO2 — CID 102124048

IUPAC[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate
SMILESC=CCC[C@]12CCC[C@@]1(OC(=O)CCl)C2
InChIInChI=1S/C12H17ClO2/c1-2-3-5-11-6-4-7-12(11,9-11)15-10(14)8-13/h2H,1,3-9H2/t11-,12-/m1/s1
InChIKeyPCQBKGFWXUKFGN-VXGBXAGGSA-N
MW228.72 g/mol
LogP3.05
Rot. Bonds5

About [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate

[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate (PubChem CID 102124048) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate
PubChem CID102124048
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate
SMILESC=CCC[C@]12CCC[C@@]1(OC(=O)CCl)C2
InChIInChI=1S/C12H17ClO2/c1-2-3-5-11-6-4-7-12(11,9-11)15-10(14)8-13/h2H,1,3-9H2/t11-,12-/m1/s1
InChIKeyPCQBKGFWXUKFGN-VXGBXAGGSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-1-bicyclo[4.1.0]heptanyl) 2-chloroacetate
CID 10442856
[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
CID 10444235
(1-but-3-enylcyclopentyl) 2-(methylamino)acetate
CID 170207235
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclopentyl]ethanone
CID 102051003
[1-[(but-3-enylamino)methyl]cyclohexyl]methanol
CID 103966311
methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
3-but-3-enyl-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 165443200
1-but-3-enyl-N-hydroxycyclopropane-1-carboxamide
CID 131222740
1,1-bis(prop-2-enoxy)cyclohexane
CID 10867252
2-(1-pent-4-enoxycyclobutyl)acetic acid
CID 103272794
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate?
The IUPAC name of [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate (CID 102124048) is [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate.
What is the SMILES notation for [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate?
The canonical SMILES for [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate is C=CCC[C@]12CCC[C@@]1(OC(=O)CCl)C2.
What is the InChIKey of [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate?
The InChIKey is PCQBKGFWXUKFGN-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-2-3-5-11-6-4-7-12(11,9-11)15-10(14)8-13/h2H,1,3-9H2/t11-,12-/m1/s1.
What are the key properties of [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate?
[(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate has a molecular weight of 228.72 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-but-3-enyl-1-bicyclo[3.1.0]hexanyl] 2-chloroacetate is sourced from PubChem (CID 102124048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).