ditert-butyl 3-(4-bromophenyl)pentanedioate

C19H27BrO4 — CID 164889969

IUPACditert-butyl 3-(4-bromophenyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrO4/c1-18(2,3)23-16(21)11-14(12-17(22)24-19(4,5)6)13-7-9-15(20)10-8-13/h7-10,14H,11-12H2,1-6H3
InChIKeyLNBNCIYQTFSTKS-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.00
Rot. Bonds5

About ditert-butyl 3-(4-bromophenyl)pentanedioate

ditert-butyl 3-(4-bromophenyl)pentanedioate (PubChem CID 164889969) has the molecular formula C19H27BrO4 and a molecular weight of 399.33 g/mol. Its IUPAC name is ditert-butyl 3-(4-bromophenyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 3-(4-bromophenyl)pentanedioate
PubChem CID164889969
Molecular FormulaC19H27BrO4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Nameditert-butyl 3-(4-bromophenyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrO4/c1-18(2,3)23-16(21)11-14(12-17(22)24-19(4,5)6)13-7-9-15(20)10-8-13/h7-10,14H,11-12H2,1-6H3
InChIKeyLNBNCIYQTFSTKS-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(4-bromophenyl)pentanedioate?
The IUPAC name of ditert-butyl 3-(4-bromophenyl)pentanedioate (CID 164889969) is ditert-butyl 3-(4-bromophenyl)pentanedioate.
What is the SMILES notation for ditert-butyl 3-(4-bromophenyl)pentanedioate?
The canonical SMILES for ditert-butyl 3-(4-bromophenyl)pentanedioate is CC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of ditert-butyl 3-(4-bromophenyl)pentanedioate?
The InChIKey is LNBNCIYQTFSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO4/c1-18(2,3)23-16(21)11-14(12-17(22)24-19(4,5)6)13-7-9-15(20)10-8-13/h7-10,14H,11-12H2,1-6H3.
What are the key properties of ditert-butyl 3-(4-bromophenyl)pentanedioate?
ditert-butyl 3-(4-bromophenyl)pentanedioate has a molecular weight of 399.33 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(4-bromophenyl)pentanedioate is sourced from PubChem (CID 164889969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).