5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one

C15H18O2 — CID 101455127

IUPAC5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one
SMILESCC(C)(C)OC1=CC(=O)CCc2ccccc21
InChIInChI=1S/C15H18O2/c1-15(2,3)17-14-10-12(16)9-8-11-6-4-5-7-13(11)14/h4-7,10H,8-9H2,1-3H3
InChIKeyXWKIGIXDZOMFSR-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.36
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one

5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one (PubChem CID 101455127) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one
PubChem CID101455127
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one
SMILESCC(C)(C)OC1=CC(=O)CCc2ccccc21
InChIInChI=1S/C15H18O2/c1-15(2,3)17-14-10-12(16)9-8-11-6-4-5-7-13(11)14/h4-7,10H,8-9H2,1-3H3
InChIKeyXWKIGIXDZOMFSR-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one (CID 101455127) is 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one is CC(C)(C)OC1=CC(=O)CCc2ccccc21.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one?
The InChIKey is XWKIGIXDZOMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)17-14-10-12(16)9-8-11-6-4-5-7-13(11)14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one?
5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one has a molecular weight of 230.31 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-8,9-dihydrobenzo[7]annulen-7-one is sourced from PubChem (CID 101455127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).