1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H29BrO4 — CID 573033

IUPAC1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCCCC(CBr)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H29BrO4/c1-5-6-7-8-9-13(12-19)22-15(21)18-11-10-17(4,14(20)23-18)16(18,2)3/h13H,5-12H2,1-4H3
InChIKeyBFZZTVTZTSSNKT-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.39
Rot. Bonds8

About 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 573033) has the molecular formula C18H29BrO4 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID573033
Molecular FormulaC18H29BrO4
Molecular Weight389.33 g/mol
Exact Mass388.12
IUPAC Name1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCCCC(CBr)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H29BrO4/c1-5-6-7-8-9-13(12-19)22-15(21)18-11-10-17(4,14(20)23-18)16(18,2)3/h13H,5-12H2,1-4H3
InChIKeyBFZZTVTZTSSNKT-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 573033) is 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCCCCCC(CBr)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BFZZTVTZTSSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO4/c1-5-6-7-8-9-13(12-19)22-15(21)18-11-10-17(4,14(20)23-18)16(18,2)3/h13H,5-12H2,1-4H3.
What are the key properties of 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 573033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).