1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene

C17H22 — CID 160514098

IUPAC1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene
SMILESC/C=C\C1=C(C)C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H22/c1-6-9-13-12(2)16(17(3,4)5)15-11-8-7-10-14(13)15/h6-11,16H,1-5H3/b9-6-
InChIKeyQTKOBCGVYCTNQV-TWGQIWQCSA-N
MW226.36 g/mol
LogP5.18
Rot. Bonds1

About 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene

1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene (PubChem CID 160514098) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene
PubChem CID160514098
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene
SMILESC/C=C\C1=C(C)C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H22/c1-6-9-13-12(2)16(17(3,4)5)15-11-8-7-10-14(13)15/h6-11,16H,1-5H3/b9-6-
InChIKeyQTKOBCGVYCTNQV-TWGQIWQCSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene (CID 160514098) is 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene is C/C=C\C1=C(C)C(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene?
The InChIKey is QTKOBCGVYCTNQV-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H22/c1-6-9-13-12(2)16(17(3,4)5)15-11-8-7-10-14(13)15/h6-11,16H,1-5H3/b9-6-.
What are the key properties of 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene?
1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene has a molecular weight of 226.36 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[(Z)-prop-1-enyl]-1H-indene is sourced from PubChem (CID 160514098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).