5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid

C25H38O4 — CID 54379089

IUPAC5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid
SMILESCCCCCCCCC(C=CC=Cc1ccccc1C(O)CCCC(=O)O)OC
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-16-22(29-2)17-11-9-14-21-15-10-12-18-23(21)24(26)19-13-20-25(27)28/h9-12,14-15,17-18,22,24,26H,3-8,13,16,19-20H2,1-2H3,(H,27,28)
InChIKeyUYRFDPYQOYSOCS-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.31
Rot. Bonds16

About 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid

5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid (PubChem CID 54379089) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid
PubChem CID54379089
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid
SMILESCCCCCCCCC(C=CC=Cc1ccccc1C(O)CCCC(=O)O)OC
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-16-22(29-2)17-11-9-14-21-15-10-12-18-23(21)24(26)19-13-20-25(27)28/h9-12,14-15,17-18,22,24,26H,3-8,13,16,19-20H2,1-2H3,(H,27,28)
InChIKeyUYRFDPYQOYSOCS-UHFFFAOYSA-N
XLogP6.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-[2-(5-hydroxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54544645
5-[2-[(1E,3E)-5-acetyloxyundeca-1,3-dienyl]phenyl]pentanoic acid
CID 15067617
5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one
CID 15087630
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
CID 138319273
1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
CID 54382124
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
CID 154714396
CID 154714396
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid?
The IUPAC name of 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid (CID 54379089) is 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid?
The canonical SMILES for 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid is CCCCCCCCC(C=CC=Cc1ccccc1C(O)CCCC(=O)O)OC.
What is the InChIKey of 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid?
The InChIKey is UYRFDPYQOYSOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-3-4-5-6-7-8-16-22(29-2)17-11-9-14-21-15-10-12-18-23(21)24(26)19-13-20-25(27)28/h9-12,14-15,17-18,22,24,26H,3-8,13,16,19-20H2,1-2H3,(H,27,28).
What are the key properties of 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid?
5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.31, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid is sourced from PubChem (CID 54379089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).