8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid

C25H33NO4 — CID 129010635

IUPAC8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
SMILESCCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-8-13-18-30-25-21(19-20-14-11-12-15-22(20)26-25)23(27)16-9-6-7-10-17-24(28)29/h11-12,14-15,19,23,27H,2-5,7-8,10,13,16-18H2,1H3,(H,28,29)
InChIKeyFCPSFHNACBPQRB-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.66
Rot. Bonds13

About 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid

8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid (PubChem CID 129010635) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid.

Molecular Properties

Compound Name8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
PubChem CID129010635
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
SMILESCCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-8-13-18-30-25-21(19-20-14-11-12-15-22(20)26-25)23(27)16-9-6-7-10-17-24(28)29/h11-12,14-15,19,23,27H,2-5,7-8,10,13,16-18H2,1H3,(H,28,29)
InChIKeyFCPSFHNACBPQRB-UHFFFAOYSA-N
XLogP5.66
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
CID 11645813
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
CID 23684920
8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
8-hydroxy-5-methyl-8-[2-(5-phenylpentoxy)quinolin-3-yl]oct-2-ynoic acid
CID 24991101
2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
CID 129010643
2,3-didodecoxyquinoxaline
CID 139934452
nonanoic acid;quinoline
CID 173189008
hexadec-5-ynoic acid
CID 15958429
1-decoxyacridine
CID 159660851
pentacos-6-ynoic acid
CID 71542375
docosa-7,15-diynoic acid
CID 87546312
acridine;heptane
CID 158562494

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid?
The IUPAC name of 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid (CID 129010635) is 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid.
What is the SMILES notation for 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid?
The canonical SMILES for 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid is CCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O.
What is the InChIKey of 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid?
The InChIKey is FCPSFHNACBPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-2-3-4-5-8-13-18-30-25-21(19-20-14-11-12-15-22(20)26-25)23(27)16-9-6-7-10-17-24(28)29/h11-12,14-15,19,23,27H,2-5,7-8,10,13,16-18H2,1H3,(H,28,29).
What are the key properties of 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid?
8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid has a molecular weight of 411.54 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid is sourced from PubChem (CID 129010635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).