6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol

C14H19BrO2 — CID 114274978

IUPAC6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCC(C)C1(C)CC(O)c2cc(Br)ccc2O1
InChIInChI=1S/C14H19BrO2/c1-4-9(2)14(3)8-12(16)11-7-10(15)5-6-13(11)17-14/h5-7,9,12,16H,4,8H2,1-3H3
InChIKeyAOXDACOXURXKSR-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.07
Rot. Bonds2

About 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol

6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol (PubChem CID 114274978) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol
PubChem CID114274978
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCC(C)C1(C)CC(O)c2cc(Br)ccc2O1
InChIInChI=1S/C14H19BrO2/c1-4-9(2)14(3)8-12(16)11-7-10(15)5-6-13(11)17-14/h5-7,9,12,16H,4,8H2,1-3H3
InChIKeyAOXDACOXURXKSR-UHFFFAOYSA-N
XLogP4.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol?
The IUPAC name of 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol (CID 114274978) is 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol is CCC(C)C1(C)CC(O)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol?
The InChIKey is AOXDACOXURXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-4-9(2)14(3)8-12(16)11-7-10(15)5-6-13(11)17-14/h5-7,9,12,16H,4,8H2,1-3H3.
What are the key properties of 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol?
6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol has a molecular weight of 299.21 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butan-2-yl-2-methyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 114274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).