4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene

C30H42O — CID 162768247

IUPAC4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
SMILESCC1=C(CCCCCCOC(C)(C)C)c2c(cccc2-c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C30H42O/c1-22-21-24-13-12-15-27(23-16-18-25(19-17-23)29(2,3)4)28(24)26(22)14-10-8-9-11-20-31-30(5,6)7/h12-13,15-19H,8-11,14,20-21H2,1-7H3
InChIKeyABOAEWQMSQNFDQ-UHFFFAOYSA-N
MW418.67 g/mol
LogP8.75
Rot. Bonds8

About 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene

4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene (PubChem CID 162768247) has the molecular formula C30H42O and a molecular weight of 418.67 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
PubChem CID162768247
Molecular FormulaC30H42O
Molecular Weight418.67 g/mol
Exact Mass418.32
IUPAC Name4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
SMILESCC1=C(CCCCCCOC(C)(C)C)c2c(cccc2-c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C30H42O/c1-22-21-24-13-12-15-27(23-16-18-25(19-17-23)29(2,3)4)28(24)26(22)14-10-8-9-11-20-31-30(5,6)7/h12-13,15-19H,8-11,14,20-21H2,1-7H3
InChIKeyABOAEWQMSQNFDQ-UHFFFAOYSA-N
XLogP8.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4a-methyl-9-phenyl-3,4-dihydro-2H-indeno[2,1-b]pyran
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AI 3-36093
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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The IUPAC name of 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene (CID 162768247) is 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene is CC1=C(CCCCCCOC(C)(C)C)c2c(cccc2-c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The InChIKey is ABOAEWQMSQNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O/c1-22-21-24-13-12-15-27(23-16-18-25(19-17-23)29(2,3)4)28(24)26(22)14-10-8-9-11-20-31-30(5,6)7/h12-13,15-19H,8-11,14,20-21H2,1-7H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene has a molecular weight of 418.67 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene is sourced from PubChem (CID 162768247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).