18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid

C27H34O5 — CID 90738119

IUPAC18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid
SMILESO=C(O)CCCCC=CCC=CCC=CCCCCCc1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C27H34O5/c28-24-19-18-22-20-23(27(31)32-25(22)21-24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26(29)30/h1,3-4,6-7,9,18-21,28H,2,5,8,10-17H2,(H,29,30)
InChIKeyZDPDBYPMXMMGLD-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.70
Rot. Bonds15

About 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid

18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid (PubChem CID 90738119) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid
PubChem CID90738119
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid
SMILESO=C(O)CCCCC=CCC=CCC=CCCCCCc1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C27H34O5/c28-24-19-18-22-20-23(27(31)32-25(22)21-24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26(29)30/h1,3-4,6-7,9,18-21,28H,2,5,8,10-17H2,(H,29,30)
InChIKeyZDPDBYPMXMMGLD-UHFFFAOYSA-N
XLogP6.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid
CID 18961636
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid
CID 141419601
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
11-(7-hydroxy-3-oxophenoxazin-1-yl)undecanoic acid
CID 141033903
tetradeca-5,8-dienedioic acid
CID 54091580
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
CID 88655341

Frequently Asked Questions

What is the IUPAC name of 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid?
The IUPAC name of 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid (CID 90738119) is 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid.
What is the SMILES notation for 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid?
The canonical SMILES for 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid is O=C(O)CCCCC=CCC=CCC=CCCCCCc1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid?
The InChIKey is ZDPDBYPMXMMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c28-24-19-18-22-20-23(27(31)32-25(22)21-24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26(29)30/h1,3-4,6-7,9,18-21,28H,2,5,8,10-17H2,(H,29,30).
What are the key properties of 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid?
18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid has a molecular weight of 438.56 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 90738119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).