5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran

C17H25ClO — CID 55198813

IUPAC5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran
SMILESCC(CC(Cl)c1ccc2c(c1)COC2)CC(C)(C)C
InChIInChI=1S/C17H25ClO/c1-12(9-17(2,3)4)7-16(18)13-5-6-14-10-19-11-15(14)8-13/h5-6,8,12,16H,7,9-11H2,1-4H3
InChIKeyQFIWGTDQTOENHO-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.46
Rot. Bonds4

About 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran

5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran (PubChem CID 55198813) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran
PubChem CID55198813
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran
SMILESCC(CC(Cl)c1ccc2c(c1)COC2)CC(C)(C)C
InChIInChI=1S/C17H25ClO/c1-12(9-17(2,3)4)7-16(18)13-5-6-14-10-19-11-15(14)8-13/h5-6,8,12,16H,7,9-11H2,1-4H3
InChIKeyQFIWGTDQTOENHO-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran (CID 55198813) is 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran is CC(CC(Cl)c1ccc2c(c1)COC2)CC(C)(C)C.
What is the InChIKey of 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran?
The InChIKey is QFIWGTDQTOENHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-12(9-17(2,3)4)7-16(18)13-5-6-14-10-19-11-15(14)8-13/h5-6,8,12,16H,7,9-11H2,1-4H3.
What are the key properties of 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran?
5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran has a molecular weight of 280.84 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 55198813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).