ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate

C19H31BrO3 — CID 5470124

IUPACethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCCCCCCCCC1=O
InChIInChI=1S/C19H31BrO3/c1-2-23-18(22)19(15-11-12-16-20)14-10-8-6-4-3-5-7-9-13-17(19)21/h11-12H,2-10,13-16H2,1H3/b12-11-
InChIKeyGGRMIZURVYJEGX-QXMHVHEDSA-N
MW387.36 g/mol
LogP5.36
Rot. Bonds5

About ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate

ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate (PubChem CID 5470124) has the molecular formula C19H31BrO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
PubChem CID5470124
Molecular FormulaC19H31BrO3
Molecular Weight387.36 g/mol
Exact Mass386.15
IUPAC Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCCCCCCCCC1=O
InChIInChI=1S/C19H31BrO3/c1-2-23-18(22)19(15-11-12-16-20)14-10-8-6-4-3-5-7-9-13-17(19)21/h11-12H,2-10,13-16H2,1H3/b12-11-
InChIKeyGGRMIZURVYJEGX-QXMHVHEDSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate (CID 5470124) is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate is CCOC(=O)C1(C/C=C\CBr)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate?
The InChIKey is GGRMIZURVYJEGX-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H31BrO3/c1-2-23-18(22)19(15-11-12-16-20)14-10-8-6-4-3-5-7-9-13-17(19)21/h11-12H,2-10,13-16H2,1H3/b12-11-.
What are the key properties of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate?
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 5470124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).