18-quinolin-8-yloctadec-9-enoic acid

C27H39NO2 — CID 57187183

IUPAC18-quinolin-8-yloctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCc1cccc2cccnc12
InChIInChI=1S/C27H39NO2/c29-26(30)22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24-19-16-20-25-21-17-23-28-27(24)25/h1,3,16-17,19-21,23H,2,4-15,18,22H2,(H,29,30)
InChIKeyKPOUTXKQVHWZEZ-UHFFFAOYSA-N
MW409.61 g/mol
LogP7.88
Rot. Bonds17

About 18-quinolin-8-yloctadec-9-enoic acid

18-quinolin-8-yloctadec-9-enoic acid (PubChem CID 57187183) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 18-quinolin-8-yloctadec-9-enoic acid.

Molecular Properties

Compound Name18-quinolin-8-yloctadec-9-enoic acid
PubChem CID57187183
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name18-quinolin-8-yloctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCc1cccc2cccnc12
InChIInChI=1S/C27H39NO2/c29-26(30)22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24-19-16-20-25-21-17-23-28-27(24)25/h1,3,16-17,19-21,23H,2,4-15,18,22H2,(H,29,30)
InChIKeyKPOUTXKQVHWZEZ-UHFFFAOYSA-N
XLogP7.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
6-quinolin-8-ylhexan-3-one
CID 132571149
2-(quinolin-8-ylmethylamino)acetic acid
CID 43135065
3-(quinolin-8-ylmethylsulfinyl)propanoic acid
CID 60983236
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline
CID 173188953
3-[methyl(quinolin-8-ylmethyl)amino]propanoic acid
CID 60987011
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
3-[ethyl(quinolin-8-ylmethyl)amino]propanoic acid
CID 54899417
(9E,12E)-N-quinolin-8-yloctadeca-9,12-dienamide
CID 162681597
(9Z,12Z)-N-quinolin-8-yloctadeca-9,12-dienamide
CID 162681596
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353

Frequently Asked Questions

What is the IUPAC name of 18-quinolin-8-yloctadec-9-enoic acid?
The IUPAC name of 18-quinolin-8-yloctadec-9-enoic acid (CID 57187183) is 18-quinolin-8-yloctadec-9-enoic acid.
What is the SMILES notation for 18-quinolin-8-yloctadec-9-enoic acid?
The canonical SMILES for 18-quinolin-8-yloctadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCc1cccc2cccnc12.
What is the InChIKey of 18-quinolin-8-yloctadec-9-enoic acid?
The InChIKey is KPOUTXKQVHWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c29-26(30)22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24-19-16-20-25-21-17-23-28-27(24)25/h1,3,16-17,19-21,23H,2,4-15,18,22H2,(H,29,30).
What are the key properties of 18-quinolin-8-yloctadec-9-enoic acid?
18-quinolin-8-yloctadec-9-enoic acid has a molecular weight of 409.61 g/mol, XLogP of 7.88, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-quinolin-8-yloctadec-9-enoic acid is sourced from PubChem (CID 57187183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).