6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine

C18H27BrO2 — CID 22079611

IUPAC6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-16(19)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16H,2-9,12-13H2,1H3
InChIKeyMYWOHAFOJYRTHY-UHFFFAOYSA-N
MW355.32 g/mol
LogP6.03
Rot. Bonds9

About 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine

6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 22079611) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID22079611
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-16(19)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16H,2-9,12-13H2,1H3
InChIKeyMYWOHAFOJYRTHY-UHFFFAOYSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
CID 65427934

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine (CID 22079611) is 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine is CCCCCCCCCC(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MYWOHAFOJYRTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-16(19)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16H,2-9,12-13H2,1H3.
What are the key properties of 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine?
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 355.32 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 22079611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).