(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol

C15H21BrO2 — CID 114249285

IUPAC(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol
SMILESCc1cc(C)c(C(O)C2CCC(C)O2)c(C)c1Br
InChIInChI=1S/C15H21BrO2/c1-8-7-9(2)14(16)11(4)13(8)15(17)12-6-5-10(3)18-12/h7,10,12,15,17H,5-6H2,1-4H3
InChIKeyMRMJKXUNXNEBPC-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.98
Rot. Bonds2

About (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol

(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol (PubChem CID 114249285) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol
PubChem CID114249285
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol
SMILESCc1cc(C)c(C(O)C2CCC(C)O2)c(C)c1Br
InChIInChI=1S/C15H21BrO2/c1-8-7-9(2)14(16)11(4)13(8)15(17)12-6-5-10(3)18-12/h7,10,12,15,17H,5-6H2,1-4H3
InChIKeyMRMJKXUNXNEBPC-UHFFFAOYSA-N
XLogP3.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol (CID 114249285) is (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol is Cc1cc(C)c(C(O)C2CCC(C)O2)c(C)c1Br.
What is the InChIKey of (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol?
The InChIKey is MRMJKXUNXNEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-8-7-9(2)14(16)11(4)13(8)15(17)12-6-5-10(3)18-12/h7,10,12,15,17H,5-6H2,1-4H3.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol?
(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol has a molecular weight of 313.24 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol is sourced from PubChem (CID 114249285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).