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

C18H27ClO — CID 63447838

IUPAC5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCCCCCCC(Cl)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H27ClO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13H2,1-3H3
InChIKeyCAIMQJNUKFURKB-UHFFFAOYSA-N
MW294.87 g/mol
LogP6.04
Rot. Bonds7

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

5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447838) has the molecular formula C18H27ClO and a molecular weight of 294.87 g/mol. Its IUPAC name is 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447838
Molecular FormulaC18H27ClO
Molecular Weight294.87 g/mol
Exact Mass294.18
IUPAC Name5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCCCCCCC(Cl)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H27ClO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13H2,1-3H3
InChIKeyCAIMQJNUKFURKB-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.87
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran (CID 63447838) is 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran is CCCCCCCC(Cl)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is CAIMQJNUKFURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13H2,1-3H3.
What are the key properties of 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran?
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 294.87 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).