2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C23H36O3 — CID 144530116

IUPAC2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCCCCCCCCCC[C@H]1CCc2cccc(OCC(=O)O)c2C1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-20-13-11-14-22(21(20)17-19)26-18-23(24)25/h11,13-14,19H,2-10,12,15-18H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyFQNJRLXRFKSYNV-IBGZPJMESA-N
MW360.54 g/mol
LogP6.18
Rot. Bonds13

About 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 144530116) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID144530116
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCCCCCCCCCC[C@H]1CCc2cccc(OCC(=O)O)c2C1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-20-13-11-14-22(21(20)17-19)26-18-23(24)25/h11,13-14,19H,2-10,12,15-18H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyFQNJRLXRFKSYNV-IBGZPJMESA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 144530116) is 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CCCCCCCCCCC[C@H]1CCc2cccc(OCC(=O)O)c2C1.
What is the InChIKey of 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is FQNJRLXRFKSYNV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-12-19-15-16-20-13-11-14-22(21(20)17-19)26-18-23(24)25/h11,13-14,19H,2-10,12,15-18H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 360.54 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 144530116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).