1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol

C14H19BrO3 — CID 65150718

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
SMILESCCCC(C)CC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrO3/c1-3-4-9(2)5-12(16)10-6-11(15)14-13(7-10)17-8-18-14/h6-7,9,12,16H,3-5,8H2,1-2H3
InChIKeyLDFDGBOFGDKMHH-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.04
Rot. Bonds5

About 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol

1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol (PubChem CID 65150718) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
PubChem CID65150718
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
SMILESCCCC(C)CC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrO3/c1-3-4-9(2)5-12(16)10-6-11(15)14-13(7-10)17-8-18-14/h6-7,9,12,16H,3-5,8H2,1-2H3
InChIKeyLDFDGBOFGDKMHH-UHFFFAOYSA-N
XLogP4.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005945
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(3-bromo-4-fluorophenyl)-3-methylhexan-1-ol
CID 65147954
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol (CID 65150718) is 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol is CCCC(C)CC(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol?
The InChIKey is LDFDGBOFGDKMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-3-4-9(2)5-12(16)10-6-11(15)14-13(7-10)17-8-18-14/h6-7,9,12,16H,3-5,8H2,1-2H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol?
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol has a molecular weight of 315.21 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol is sourced from PubChem (CID 65150718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).