3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene

C19H28O — CID 129304045

IUPAC3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
SMILESCC(C)(C)OCCCCCCC1=CCc2ccccc21
InChIInChI=1S/C19H28O/c1-19(2,3)20-15-9-5-4-6-10-16-13-14-17-11-7-8-12-18(16)17/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3
InChIKeySCBZVRQBMORLIS-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.39
Rot. Bonds7

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

3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene (PubChem CID 129304045) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene.

Molecular Properties

Compound Name3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
PubChem CID129304045
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene
SMILESCC(C)(C)OCCCCCCC1=CCc2ccccc21
InChIInChI=1S/C19H28O/c1-19(2,3)20-15-9-5-4-6-10-16-13-14-17-11-7-8-12-18(16)17/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3
InChIKeySCBZVRQBMORLIS-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The IUPAC name of 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene (CID 129304045) is 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene.
What is the SMILES notation for 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The canonical SMILES for 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene is CC(C)(C)OCCCCCCC1=CCc2ccccc21.
What is the InChIKey of 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
The InChIKey is SCBZVRQBMORLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-19(2,3)20-15-9-5-4-6-10-16-13-14-17-11-7-8-12-18(16)17/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3.
What are the key properties of 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene?
3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene has a molecular weight of 272.43 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1H-indene is sourced from PubChem (CID 129304045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).