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

C38H65NO4 — CID 146507696

IUPAC8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
SMILESCCCCCCC1=CC2C(C=CC(CCCCCCCC(=O)O)C2CCCCCCCC(=O)N=O)CC1CCCCCC
InChIInChI=1S/C38H65NO4/c1-3-5-7-15-22-32-29-34-28-27-31(21-17-11-9-14-20-26-38(41)42)35(24-18-12-10-13-19-25-37(40)39-43)36(34)30-33(32)23-16-8-6-4-2/h27-28,30-32,34-36H,3-26,29H2,1-2H3,(H,41,42)
InChIKeyHDQIAOBVUZPCPN-UHFFFAOYSA-N
MW599.94 g/mol
LogP11.75
Rot. Bonds26

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

8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid (PubChem CID 146507696) has the molecular formula C38H65NO4 and a molecular weight of 599.94 g/mol. Its IUPAC name is 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
PubChem CID146507696
Molecular FormulaC38H65NO4
Molecular Weight599.94 g/mol
Exact Mass599.49
IUPAC Name8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
SMILESCCCCCCC1=CC2C(C=CC(CCCCCCCC(=O)O)C2CCCCCCCC(=O)N=O)CC1CCCCCC
InChIInChI=1S/C38H65NO4/c1-3-5-7-15-22-32-29-34-28-27-31(21-17-11-9-14-20-26-38(41)42)35(24-18-12-10-13-19-25-37(40)39-43)36(34)30-33(32)23-16-8-6-4-2/h27-28,30-32,34-36H,3-26,29H2,1-2H3,(H,41,42)
InChIKeyHDQIAOBVUZPCPN-UHFFFAOYSA-N
XLogP11.75
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
CID 175618201
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
N-oxooctanamide
CID 87234486
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

Frequently Asked Questions

What is the IUPAC name of 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid?
The IUPAC name of 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid (CID 146507696) is 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid.
What is the SMILES notation for 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid?
The canonical SMILES for 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid is CCCCCCC1=CC2C(C=CC(CCCCCCCC(=O)O)C2CCCCCCCC(=O)N=O)CC1CCCCCC.
What is the InChIKey of 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid?
The InChIKey is HDQIAOBVUZPCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO4/c1-3-5-7-15-22-32-29-34-28-27-31(21-17-11-9-14-20-26-38(41)42)35(24-18-12-10-13-19-25-37(40)39-43)36(34)30-33(32)23-16-8-6-4-2/h27-28,30-32,34-36H,3-26,29H2,1-2H3,(H,41,42).
What are the key properties of 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid?
8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid has a molecular weight of 599.94 g/mol, XLogP of 11.75, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid is sourced from PubChem (CID 146507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).