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

C17H24O2 — CID 58341708

IUPAC6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCc2ccccc21
InChIInChI=1S/C17H24O2/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3
InChIKeyXISNSMSAYAMUIG-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.43
Rot. Bonds3

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

6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (PubChem CID 58341708) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
PubChem CID58341708
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCc2ccccc21
InChIInChI=1S/C17H24O2/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3
InChIKeyXISNSMSAYAMUIG-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
CID 101012492
(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 58030996
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
CID 58031028
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
CID 160834120
1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
CID 59476774
2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2,3-dihydro-1H-inden-1-yl 2-methylbutanoate;methane;1-[4-(4-methylphenyl)phenyl]ethyl 2,2-dimethylbutanoate;1-[4-(4-methylphenyl)phenyl]ethyl 2-methylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2-methylbutanoate
CID 159676238
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
9H-fluoren-9-yl 2,2-dimethylbutanoate
CID 58031020
1,2,3,4-tetrahydronaphthalen-1-yl prop-2-enoate
CID 21316429
1,2,3,4-tetrahydronaphthalen-1-yl 4-ethylpiperidine-4-carboxylate
CID 63125791

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (CID 58341708) is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCc2ccccc21.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The InChIKey is XISNSMSAYAMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3.
What are the key properties of 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate has a molecular weight of 260.38 g/mol, XLogP of 4.43, 3 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-dimethylbutanoate is sourced from PubChem (CID 58341708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).