8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid

C36H64O4 — CID 20726028

IUPAC8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid
SMILESCCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOCO)c1CCCCCCCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-13-19-25-34-32(23-17-8-6-4-2)28-29-33(24-18-12-11-16-22-30-40-31-37)35(34)26-20-14-10-15-21-27-36(38)39/h28-29,37H,3-27,30-31H2,1-2H3,(H,38,39)
InChIKeySNMUOUHITUFLNS-UHFFFAOYSA-N
MW560.90 g/mol
LogP10.14
Rot. Bonds29

About 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid

8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid (PubChem CID 20726028) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid.

Molecular Properties

Compound Name8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid
PubChem CID20726028
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid
SMILESCCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOCO)c1CCCCCCCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-13-19-25-34-32(23-17-8-6-4-2)28-29-33(24-18-12-11-16-22-30-40-31-37)35(34)26-20-14-10-15-21-27-36(38)39/h28-29,37H,3-27,30-31H2,1-2H3,(H,38,39)
InChIKeySNMUOUHITUFLNS-UHFFFAOYSA-N
XLogP10.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
15-pentoxypentadecanoic acid
CID 89280169
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
cobalt;octanoic acid;1,2-xylene
CID 175075701

Frequently Asked Questions

What is the IUPAC name of 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid?
The IUPAC name of 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid (CID 20726028) is 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid.
What is the SMILES notation for 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid?
The canonical SMILES for 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid is CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOCO)c1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid?
The InChIKey is SNMUOUHITUFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-13-19-25-34-32(23-17-8-6-4-2)28-29-33(24-18-12-11-16-22-30-40-31-37)35(34)26-20-14-10-15-21-27-36(38)39/h28-29,37H,3-27,30-31H2,1-2H3,(H,38,39).
What are the key properties of 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid?
8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid has a molecular weight of 560.90 g/mol, XLogP of 10.14, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid is sourced from PubChem (CID 20726028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).