1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C13H16O — CID 145111683

IUPAC1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCCc1cccc2c1CCCC(=O)C2
InChIInChI=1S/C13H16O/c1-2-10-5-3-6-11-9-12(14)7-4-8-13(10)11/h3,5-6H,2,4,7-9H2,1H3
InChIKeyVSLUCINNNJAOQT-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.70
Rot. Bonds1

About 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 145111683) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID145111683
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCCc1cccc2c1CCCC(=O)C2
InChIInChI=1S/C13H16O/c1-2-10-5-3-6-11-9-12(14)7-4-8-13(10)11/h3,5-6H,2,4,7-9H2,1H3
InChIKeyVSLUCINNNJAOQT-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 589817
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2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
CID 88913583
CID 88913583
5-ethyl-1,2,3,4-tetrahydronaphthalene;1-propan-2-ylnaphthalene
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4-[2-(dipropylamino)ethyl]-1,3-dihydroinden-2-one
CID 158996425
ethane;1-ethyl-9H-fluorene;propane
CID 167686584
4-ethylspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 169181422
5-ethyl-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 57495738
10-ethyl-1,2,3,4,6,11-hexahydroindeno[1,2-c]isoquinolin-5-one
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1-(2-ethyl-6-methylphenyl)piperidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 145111683) is 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is CCc1cccc2c1CCCC(=O)C2.
What is the InChIKey of 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is VSLUCINNNJAOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-10-5-3-6-11-9-12(14)7-4-8-13(10)11/h3,5-6H,2,4,7-9H2,1H3.
What are the key properties of 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 188.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 145111683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).