(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate

C15H21BrO3 — CID 152845231

IUPAC(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate
SMILESCCCCC(C)(C)OC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-4-5-10-15(2,3)19-14(17)18-11-12-6-8-13(16)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyTTXMDLMTOBXTID-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.07
Rot. Bonds6

About (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate

(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate (PubChem CID 152845231) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate
PubChem CID152845231
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate
SMILESCCCCC(C)(C)OC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-4-5-10-15(2,3)19-14(17)18-11-12-6-8-13(16)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyTTXMDLMTOBXTID-UHFFFAOYSA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate?
The IUPAC name of (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate (CID 152845231) is (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate.
What is the SMILES notation for (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate?
The canonical SMILES for (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate is CCCCC(C)(C)OC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate?
The InChIKey is TTXMDLMTOBXTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-4-5-10-15(2,3)19-14(17)18-11-12-6-8-13(16)9-7-12/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate?
(4-bromophenyl)methyl 2-methylhexan-2-yl carbonate has a molecular weight of 329.23 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-methylhexan-2-yl carbonate is sourced from PubChem (CID 152845231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).