1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene

C20H34O — CID 146199533

IUPAC1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1CC(CCCCCCOC(C)(C)C)C2C=CC=CC12
InChIInChI=1S/C20H34O/c1-16-15-17(19-13-9-8-12-18(16)19)11-7-5-6-10-14-21-20(2,3)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3
InChIKeyVHYLZJNZYVTVEB-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.77
Rot. Bonds7

About 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene

1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 146199533) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID146199533
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1CC(CCCCCCOC(C)(C)C)C2C=CC=CC12
InChIInChI=1S/C20H34O/c1-16-15-17(19-13-9-8-12-18(16)19)11-7-5-6-10-14-21-20(2,3)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3
InChIKeyVHYLZJNZYVTVEB-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.77
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 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 146199533) is 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene is CC1CC(CCCCCCOC(C)(C)C)C2C=CC=CC12.
What is the InChIKey of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is VHYLZJNZYVTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-16-15-17(19-13-9-8-12-18(16)19)11-7-5-6-10-14-21-20(2,3)4/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3.
What are the key properties of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene?
1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 290.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 146199533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).