6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid

C13H20O3 — CID 146331090

IUPAC6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid
SMILESCC1CC2=C(CCCC2)C(C(=O)O)C(O)C1
InChIInChI=1S/C13H20O3/c1-8-6-9-4-2-3-5-10(9)12(13(15)16)11(14)7-8/h8,11-12,14H,2-7H2,1H3,(H,15,16)
InChIKeyHAJLHFKRBOYYPV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.35
Rot. Bonds1

About 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid

6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid (PubChem CID 146331090) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid
PubChem CID146331090
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid
SMILESCC1CC2=C(CCCC2)C(C(=O)O)C(O)C1
InChIInChI=1S/C13H20O3/c1-8-6-9-4-2-3-5-10(9)12(13(15)16)11(14)7-8/h8,11-12,14H,2-7H2,1H3,(H,15,16)
InChIKeyHAJLHFKRBOYYPV-UHFFFAOYSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid with MolForge

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Related Compounds

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(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
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CID 139095690
methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 139095691
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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid?
The IUPAC name of 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid (CID 146331090) is 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid is CC1CC2=C(CCCC2)C(C(=O)O)C(O)C1.
What is the InChIKey of 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid?
The InChIKey is HAJLHFKRBOYYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-9-4-2-3-5-10(9)12(13(15)16)11(14)7-8/h8,11-12,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid?
6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 146331090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).