1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid

C22H33NO3 — CID 130293507

IUPAC1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid
SMILESCCCCCCCCOc1cccc2c1CC(N1CC(C(=O)O)C1)CC2
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-13-26-21-10-8-9-17-11-12-19(14-20(17)21)23-15-18(16-23)22(24)25/h8-10,18-19H,2-7,11-16H2,1H3,(H,24,25)
InChIKeyKGHJTTFEBRHULM-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.30
Rot. Bonds10

About 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid

1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid (PubChem CID 130293507) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid
PubChem CID130293507
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid
SMILESCCCCCCCCOc1cccc2c1CC(N1CC(C(=O)O)C1)CC2
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-13-26-21-10-8-9-17-11-12-19(14-20(17)21)23-15-18(16-23)22(24)25/h8-10,18-19H,2-7,11-16H2,1H3,(H,24,25)
InChIKeyKGHJTTFEBRHULM-UHFFFAOYSA-N
XLogP4.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid
CID 135390134
2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 144530116
4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 135389950
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
methyl 1-(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylate
CID 135389934
2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156644886
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methylpiperazine
CID 14181059
5-butoxy-1,2,3,4-tetrahydronaphthalene
CID 57014002
5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
CID 123173778

Frequently Asked Questions

What is the IUPAC name of 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid (CID 130293507) is 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid is CCCCCCCCOc1cccc2c1CC(N1CC(C(=O)O)C1)CC2.
What is the InChIKey of 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid?
The InChIKey is KGHJTTFEBRHULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-13-26-21-10-8-9-17-11-12-19(14-20(17)21)23-15-18(16-23)22(24)25/h8-10,18-19H,2-7,11-16H2,1H3,(H,24,25).
What are the key properties of 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid?
1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid has a molecular weight of 359.51 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 130293507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).