6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate

C16H22O2 — CID 101012492

IUPAC6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,3)15(17)18-14-11-7-5-9-12-8-4-6-10-13(12)14/h4,6,8,10,14H,5,7,9,11H2,1-3H3
InChIKeyUZOAKCZKBYBWTD-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.04
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate

6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate (PubChem CID 101012492) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
PubChem CID101012492
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,3)15(17)18-14-11-7-5-9-12-8-4-6-10-13(12)14/h4,6,8,10,14H,5,7,9,11H2,1-3H3
InChIKeyUZOAKCZKBYBWTD-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
CID 58341708
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
1,2,3,4-tetrahydronaphthalen-1-yl prop-2-enoate
CID 21316429
2,2-dimethyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 166867733
methyl 2-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43726050
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-5-methylthiophene-2-carboxylate
CID 61308512
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
1,2,3,4-tetrahydronaphthalen-1-yl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61279902
1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-3-methylbutanoate
CID 81072196
1,2,3,4-tetrahydronaphthalen-1-yl 2-(azetidin-3-yl)acetate
CID 64603582

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate?
The IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate (CID 101012492) is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCCCc2ccccc21.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate?
The InChIKey is UZOAKCZKBYBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)15(17)18-14-11-7-5-9-12-8-4-6-10-13(12)14/h4,6,8,10,14H,5,7,9,11H2,1-3H3.
What are the key properties of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate?
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate has a molecular weight of 246.35 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 101012492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).