3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate

C39H73NO4 — CID 168962303

IUPAC3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C39H73NO4/c1-6-8-16-22-33(23-17-9-7-2)27-31-43-36(41)24-18-12-10-14-20-29-40-30-21-15-11-13-19-25-37(42)44-35-32-34-26-28-39(35,5)38(34,3)4/h33-35,40H,6-32H2,1-5H3/t34-,35-,39+/m0/s1
InChIKeyUQKZWYYUFLCAAV-CXUZTKPISA-N
MW620.02 g/mol
LogP10.73
Rot. Bonds28

About 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate

3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate (PubChem CID 168962303) has the molecular formula C39H73NO4 and a molecular weight of 620.02 g/mol. Its IUPAC name is 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
PubChem CID168962303
Molecular FormulaC39H73NO4
Molecular Weight620.02 g/mol
Exact Mass619.55
IUPAC Name3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C39H73NO4/c1-6-8-16-22-33(23-17-9-7-2)27-31-43-36(41)24-18-12-10-14-20-29-40-30-21-15-11-13-19-25-37(42)44-35-32-34-26-28-39(35,5)38(34,3)4/h33-35,40H,6-32H2,1-5H3/t34-,35-,39+/m0/s1
InChIKeyUQKZWYYUFLCAAV-CXUZTKPISA-N
XLogP10.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.02
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
CID 170937716
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3-trimethoxysilylpropylamino)propanoate
CID 170692689
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
CID 168892165
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate (CID 168962303) is 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The InChIKey is UQKZWYYUFLCAAV-CXUZTKPISA-N. The full InChI is InChI=1S/C39H73NO4/c1-6-8-16-22-33(23-17-9-7-2)27-31-43-36(41)24-18-12-10-14-20-29-40-30-21-15-11-13-19-25-37(42)44-35-32-34-26-28-39(35,5)38(34,3)4/h33-35,40H,6-32H2,1-5H3/t34-,35-,39+/m0/s1.
What are the key properties of 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate has a molecular weight of 620.02 g/mol, XLogP of 10.73, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate is sourced from PubChem (CID 168962303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).