3-tert-butyl-4,5,6,7-tetrahydro-1H-indene

C13H20 — CID 18670045

IUPAC3-tert-butyl-4,5,6,7-tetrahydro-1H-indene
SMILESCC(C)(C)C1=CCC2=C1CCCC2
InChIInChI=1S/C13H20/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h9H,4-8H2,1-3H3
InChIKeyNDJJIZZDQSMHFR-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.23
Rot. Bonds

About 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene

3-tert-butyl-4,5,6,7-tetrahydro-1H-indene (PubChem CID 18670045) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indene
PubChem CID18670045
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indene
SMILESCC(C)(C)C1=CCC2=C1CCCC2
InChIInChI=1S/C13H20/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h9H,4-8H2,1-3H3
InChIKeyNDJJIZZDQSMHFR-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 528761
1,3,3-trimethyl-2-((1E,3E)-3-methylpenta-1,3-dien-1-yl)cyclohexene
CID 15143646
alpha-Elemene
CID 80048
1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-
CID 12304250
Isobazzanene
CID 14830703
(-)-alpha-Cuprenene
CID 5316205
1,3,3-Trimethyl-2-vinyl-1-cyclohexene
CID 584957
Megastigmatriene
CID 6430908
(5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene
CID 11298626
alpha-Cuprenene
CID 71448973

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene?
The IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene (CID 18670045) is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene.
What is the SMILES notation for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene?
The canonical SMILES for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene is CC(C)(C)C1=CCC2=C1CCCC2.
What is the InChIKey of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene?
The InChIKey is NDJJIZZDQSMHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h9H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene?
3-tert-butyl-4,5,6,7-tetrahydro-1H-indene has a molecular weight of 176.30 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indene is sourced from PubChem (CID 18670045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).