4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran

C19H27IO — CID 141162058

IUPAC4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESCCCCC(C)(C)c1ccc2c(c1)OC1C(I)CCCC21
InChIInChI=1S/C19H27IO/c1-4-5-11-19(2,3)13-9-10-14-15-7-6-8-16(20)18(15)21-17(14)12-13/h9-10,12,15-16,18H,4-8,11H2,1-3H3
InChIKeyVSWKKGKHHQHSEY-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.99
Rot. Bonds4

About 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran

4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran (PubChem CID 141162058) has the molecular formula C19H27IO and a molecular weight of 398.33 g/mol. Its IUPAC name is 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran.

Molecular Properties

Compound Name4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran
PubChem CID141162058
Molecular FormulaC19H27IO
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESCCCCC(C)(C)c1ccc2c(c1)OC1C(I)CCCC21
InChIInChI=1S/C19H27IO/c1-4-5-11-19(2,3)13-9-10-14-15-7-6-8-16(20)18(15)21-17(14)12-13/h9-10,12,15-16,18H,4-8,11H2,1-3H3
InChIKeyVSWKKGKHHQHSEY-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran with MolForge

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Related Compounds

3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
CID 12000709
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 126594241
3-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]propane-1,2-diol
CID 12000800
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
8-tert-butyl-1,2,3,4,4a,9b-hexahydrodibenzofuran-4-ol
CID 10848035
2-[(1S,2R,5R)-2-(2-hydroxyethyl)-5-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 170523034
9a-methyl-3-(2-methylhexan-2-yl)-6,7,8,9-tetrahydro-5aH-dibenzofuran-1-ol
CID 57488806
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 91932463

Frequently Asked Questions

What is the IUPAC name of 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The IUPAC name of 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran (CID 141162058) is 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran.
What is the SMILES notation for 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The canonical SMILES for 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran is CCCCC(C)(C)c1ccc2c(c1)OC1C(I)CCCC21.
What is the InChIKey of 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The InChIKey is VSWKKGKHHQHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO/c1-4-5-11-19(2,3)13-9-10-14-15-7-6-8-16(20)18(15)21-17(14)12-13/h9-10,12,15-16,18H,4-8,11H2,1-3H3.
What are the key properties of 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran?
4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran has a molecular weight of 398.33 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7-(2-methylhexan-2-yl)-1,2,3,4,4a,9b-hexahydrodibenzofuran is sourced from PubChem (CID 141162058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).