ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate

C14H21BrO3 — CID 13285064

IUPACethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=C/CBr)CCCCC1=O
InChIInChI=1S/C14H21BrO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h3,7H,2,4-6,8-11H2,1H3/b7-3+
InChIKeyPHXKOXKFQBILEV-XVNBXDOJSA-N
MW317.22 g/mol
LogP3.41
Rot. Bonds6

About ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 13285064) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID13285064
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nameethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=C/CBr)CCCCC1=O
InChIInChI=1S/C14H21BrO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h3,7H,2,4-6,8-11H2,1H3/b7-3+
InChIKeyPHXKOXKFQBILEV-XVNBXDOJSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.41
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-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate (CID 13285064) is ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CC/C=C/CBr)CCCCC1=O.
What is the InChIKey of ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is PHXKOXKFQBILEV-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-2-18-13(17)14(9-5-3-7-11-15)10-6-4-8-12(14)16/h3,7H,2,4-6,8-11H2,1H3/b7-3+.
What are the key properties of ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-5-bromopent-3-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 13285064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).