9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate

C16H18O2 — CID 154023588

IUPAC9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CC=CC=C2
InChIInChI=1S/C16H18O2/c1-16(2,3)15(17)18-14-10-9-12-7-5-4-6-8-13(12)11-14/h4-7,9-11H,8H2,1-3H3
InChIKeyYLLFLBRPEYKLKZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.76
Rot. Bonds1

About 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate

9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate (PubChem CID 154023588) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate
PubChem CID154023588
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CC=CC=C2
InChIInChI=1S/C16H18O2/c1-16(2,3)15(17)18-14-10-9-12-7-5-4-6-8-13(12)11-14/h4-7,9-11H,8H2,1-3H3
InChIKeyYLLFLBRPEYKLKZ-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate (CID 154023588) is 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)CC=CC=C2.
What is the InChIKey of 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate?
The InChIKey is YLLFLBRPEYKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(2,3)15(17)18-14-10-9-12-7-5-4-6-8-13(12)11-14/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate?
9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate has a molecular weight of 242.32 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 154023588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).