8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid

C36H66O4 — CID 20626771

IUPAC8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
SMILESCCCCCC1CC2CCC(CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C2CC1CCCCC
InChIInChI=1S/C36H66O4/c1-3-5-13-20-30-27-32-26-25-29(19-15-9-7-11-17-23-35(37)38)33(22-16-10-8-12-18-24-36(39)40)34(32)28-31(30)21-14-6-4-2/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyMJOQWROQVQWLJQ-UHFFFAOYSA-N
MW562.92 g/mol
LogP11.06
Rot. Bonds24

About 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid

8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid (PubChem CID 20626771) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
PubChem CID20626771
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
SMILESCCCCCC1CC2CCC(CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C2CC1CCCCC
InChIInChI=1S/C36H66O4/c1-3-5-13-20-30-27-32-26-25-29(19-15-9-7-11-17-23-35(37)38)33(22-16-10-8-12-18-24-36(39)40)34(32)28-31(30)21-14-6-4-2/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyMJOQWROQVQWLJQ-UHFFFAOYSA-N
XLogP11.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid with MolForge

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Related Compounds

8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
7-(3-amino-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 18377070
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
CID 88633091

Frequently Asked Questions

What is the IUPAC name of 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid?
The IUPAC name of 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid (CID 20626771) is 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid.
What is the SMILES notation for 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid?
The canonical SMILES for 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid is CCCCCC1CC2CCC(CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C2CC1CCCCC.
What is the InChIKey of 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid?
The InChIKey is MJOQWROQVQWLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-13-20-30-27-32-26-25-29(19-15-9-7-11-17-23-35(37)38)33(22-16-10-8-12-18-24-36(39)40)34(32)28-31(30)21-14-6-4-2/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid?
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid has a molecular weight of 562.92 g/mol, XLogP of 11.06, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid is sourced from PubChem (CID 20626771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).