1,4,4,7a-tetramethyl-5H-indene

C13H18 — CID 528761

IUPAC1,4,4,7a-tetramethyl-5H-indene
SMILESCC1=CC=C2C(C)(C)CC=CC12C
InChIInChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
InChIKeyXOFDOXJFXCEFDE-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.87
Rot. Bonds

About 1,4,4,7a-tetramethyl-5H-indene

1,4,4,7a-tetramethyl-5H-indene (PubChem CID 528761) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1,4,4,7a-tetramethyl-5H-indene.

Molecular Properties

Compound Name1,4,4,7a-tetramethyl-5H-indene
PubChem CID528761
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1,4,4,7a-tetramethyl-5H-indene
SMILESCC1=CC=C2C(C)(C)CC=CC12C
InChIInChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
InChIKeyXOFDOXJFXCEFDE-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,4,7a-tetramethyl-5H-indene?
The IUPAC name of 1,4,4,7a-tetramethyl-5H-indene (CID 528761) is 1,4,4,7a-tetramethyl-5H-indene.
What is the SMILES notation for 1,4,4,7a-tetramethyl-5H-indene?
The canonical SMILES for 1,4,4,7a-tetramethyl-5H-indene is CC1=CC=C2C(C)(C)CC=CC12C.
What is the InChIKey of 1,4,4,7a-tetramethyl-5H-indene?
The InChIKey is XOFDOXJFXCEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 1,4,4,7a-tetramethyl-5H-indene?
1,4,4,7a-tetramethyl-5H-indene has a molecular weight of 174.29 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,7a-tetramethyl-5H-indene is sourced from PubChem (CID 528761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).