8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid

C36H68O4 — CID 58224535

IUPAC8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
SMILESCCCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-13-19-25-34-32(24-18-12-10-15-21-27-35(37)38)30-29-31(23-17-8-6-4-2)33(34)26-20-14-11-16-22-28-36(39)40/h31-34H,3-30H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyAPTSYVNBRNTQLH-UHFFFAOYSA-N
MW564.94 g/mol
LogP11.60
Rot. Bonds28

About 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid

8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid (PubChem CID 58224535) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid.

Molecular Properties

Compound Name8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
PubChem CID58224535
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
SMILESCCCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-13-19-25-34-32(24-18-12-10-15-21-27-35(37)38)30-29-31(23-17-8-6-4-2)33(34)26-20-14-11-16-22-28-36(39)40/h31-34H,3-30H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyAPTSYVNBRNTQLH-UHFFFAOYSA-N
XLogP11.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
CID 20626771
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
4-[2-(3-carboxypropyl)-6-methyl-3-propylcyclohexyl]butanoic acid
CID 151687641
dodecanoic acid
CID 158187269
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid?
The IUPAC name of 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid (CID 58224535) is 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid.
What is the SMILES notation for 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid?
The canonical SMILES for 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid is CCCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid?
The InChIKey is APTSYVNBRNTQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-13-19-25-34-32(24-18-12-10-15-21-27-35(37)38)30-29-31(23-17-8-6-4-2)33(34)26-20-14-11-16-22-28-36(39)40/h31-34H,3-30H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid?
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid has a molecular weight of 564.94 g/mol, XLogP of 11.60, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid is sourced from PubChem (CID 58224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).