5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid

C13H16O2 — CID 59125395

IUPAC5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
SMILESCC1c2ccccc2CCCC1C(=O)O
InChIInChI=1S/C13H16O2/c1-9-11-7-3-2-5-10(11)6-4-8-12(9)13(14)15/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,14,15)
InChIKeyOTOGYYHEQFCCPZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.83
Rot. Bonds1

About 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid

5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid (PubChem CID 59125395) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
PubChem CID59125395
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
SMILESCC1c2ccccc2CCCC1C(=O)O
InChIInChI=1S/C13H16O2/c1-9-11-7-3-2-5-10(11)6-4-8-12(9)13(14)15/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,14,15)
InChIKeyOTOGYYHEQFCCPZ-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
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4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid?
The IUPAC name of 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid (CID 59125395) is 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid is CC1c2ccccc2CCCC1C(=O)O.
What is the InChIKey of 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid?
The InChIKey is OTOGYYHEQFCCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-11-7-3-2-5-10(11)6-4-8-12(9)13(14)15/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,14,15).
What are the key properties of 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid?
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 59125395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).