3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate

C42H75NO4 — CID 168962283

IUPAC3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate
SMILESC#CCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCC12CCC(CC1)CC2
InChIInChI=1S/C42H75NO4/c1-4-7-15-21-38(22-16-8-5-2)28-36-46-40(44)23-17-11-9-13-19-34-43(33-6-3)35-20-14-10-12-18-24-41(45)47-37-32-42-29-25-39(26-30-42)27-31-42/h3,38-39H,4-5,7-37H2,1-2H3
InChIKeyMOUZTALQQYSEIW-UHFFFAOYSA-N
MW658.07 g/mol
LogP11.22
Rot. Bonds31

About 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate

3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate (PubChem CID 168962283) has the molecular formula C42H75NO4 and a molecular weight of 658.07 g/mol. Its IUPAC name is 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate
PubChem CID168962283
Molecular FormulaC42H75NO4
Molecular Weight658.07 g/mol
Exact Mass657.57
IUPAC Name3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate
SMILESC#CCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCC12CCC(CC1)CC2
InChIInChI=1S/C42H75NO4/c1-4-7-15-21-38(22-16-8-5-2)28-36-46-40(44)23-17-11-9-13-19-34-43(33-6-3)35-20-14-10-12-18-24-41(45)47-37-32-42-29-25-39(26-30-42)27-31-42/h3,38-39H,4-5,7-37H2,1-2H3
InChIKeyMOUZTALQQYSEIW-UHFFFAOYSA-N
XLogP11.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.07
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate with MolForge

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Related Compounds

1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
CID 168962274
3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate
CID 168962290
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
CID 174194077
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate (CID 168962283) is 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate is C#CCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCCCCC(=O)OCCC12CCC(CC1)CC2.
What is the InChIKey of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate?
The InChIKey is MOUZTALQQYSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75NO4/c1-4-7-15-21-38(22-16-8-5-2)28-36-46-40(44)23-17-11-9-13-19-34-43(33-6-3)35-20-14-10-12-18-24-41(45)47-37-32-42-29-25-39(26-30-42)27-31-42/h3,38-39H,4-5,7-37H2,1-2H3.
What are the key properties of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate?
3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate has a molecular weight of 658.07 g/mol, XLogP of 11.22, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate is sourced from PubChem (CID 168962283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).