8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid

C39H68O3 — CID 175618201

IUPAC8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
SMILESCCCCCCC1=CC2C(C=CC(CCCCCCCC(C)=O)C2CCCCCCCC(=O)O)CC1CCCCCC
InChIInChI=1S/C39H68O3/c1-4-6-8-17-24-34-30-36-29-28-33(23-19-13-10-12-16-22-32(3)40)37(26-20-14-11-15-21-27-39(41)42)38(36)31-35(34)25-18-9-7-5-2/h28-29,31,33-34,36-38H,4-27,30H2,1-3H3,(H,41,42)
InChIKeyFZKSQAYIQIVOSX-UHFFFAOYSA-N
MW584.97 g/mol
LogP12.04
Rot. Bonds26

About 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid

8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid (PubChem CID 175618201) has the molecular formula C39H68O3 and a molecular weight of 584.97 g/mol. Its IUPAC name is 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
PubChem CID175618201
Molecular FormulaC39H68O3
Molecular Weight584.97 g/mol
Exact Mass584.52
IUPAC Name8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
SMILESCCCCCCC1=CC2C(C=CC(CCCCCCCC(C)=O)C2CCCCCCCC(=O)O)CC1CCCCCC
InChIInChI=1S/C39H68O3/c1-4-6-8-17-24-34-30-36-29-28-33(23-19-13-10-12-16-22-32(3)40)37(26-20-14-11-15-21-27-39(41)42)38(36)31-35(34)25-18-9-7-5-2/h28-29,31,33-34,36-38H,4-27,30H2,1-3H3,(H,41,42)
InChIKeyFZKSQAYIQIVOSX-UHFFFAOYSA-N
XLogP12.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 512.04
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'}

Analyze 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid with MolForge

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Related Compounds

8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
CID 146507696
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
CID 71361986
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 11462312
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
8-(2-heptylcyclopropen-1-yl)octanoic acid
CID 68593336
7-(2-octylcyclopropen-1-yl)heptanoic acid
CID 10416
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 101071845

Frequently Asked Questions

What is the IUPAC name of 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid?
The IUPAC name of 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid (CID 175618201) is 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid.
What is the SMILES notation for 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid?
The canonical SMILES for 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid is CCCCCCC1=CC2C(C=CC(CCCCCCCC(C)=O)C2CCCCCCCC(=O)O)CC1CCCCCC.
What is the InChIKey of 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid?
The InChIKey is FZKSQAYIQIVOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O3/c1-4-6-8-17-24-34-30-36-29-28-33(23-19-13-10-12-16-22-32(3)40)37(26-20-14-11-15-21-27-39(41)42)38(36)31-35(34)25-18-9-7-5-2/h28-29,31,33-34,36-38H,4-27,30H2,1-3H3,(H,41,42).
What are the key properties of 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid?
8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid has a molecular weight of 584.97 g/mol, XLogP of 12.04, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid is sourced from PubChem (CID 175618201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).