5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran

C19H29BrO — CID 65427934

IUPAC5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCCCCCCCC(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C19H29BrO/c1-4-5-6-7-8-9-10-17(20)15-11-12-18-16(13-15)14-19(2,3)21-18/h11-13,17H,4-10,14H2,1-3H3
InChIKeyNAKBYEXYIXAFGB-UHFFFAOYSA-N
MW353.34 g/mol
LogP6.59
Rot. Bonds8

About 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran

5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 65427934) has the molecular formula C19H29BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID65427934
Molecular FormulaC19H29BrO
Molecular Weight353.34 g/mol
Exact Mass352.14
IUPAC Name5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCCCCCCCC(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C19H29BrO/c1-4-5-6-7-8-9-10-17(20)15-11-12-18-16(13-15)14-19(2,3)21-18/h11-13,17H,4-10,14H2,1-3H3
InChIKeyNAKBYEXYIXAFGB-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
CID 63504906
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838
5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
CID 114876169
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine
CID 63506701
5-(1-bromo-2-ethylbutyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447709
5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
5-(1-bromodecyl)-1,3-dihydroindol-2-one
CID 65428909
5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447486
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran (CID 65427934) is 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran is CCCCCCCCC(Br)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is NAKBYEXYIXAFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO/c1-4-5-6-7-8-9-10-17(20)15-11-12-18-16(13-15)14-19(2,3)21-18/h11-13,17H,4-10,14H2,1-3H3.
What are the key properties of 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran?
5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 353.34 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 65427934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).