1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate

C44H87NO4 — CID 178033109

IUPAC1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate
SMILESC=C(O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1(C)C
InChIInChI=1S/C34H67NO4.C10H20/c1-4-6-14-23-33(24-15-7-5-2)26-31-39-34(38)25-17-11-9-13-19-28-35(29-20-21-30-36)27-18-12-8-10-16-22-32(3)37;1-8-6-7-9(2,3)10(8,4)5/h33,36-37H,3-31H2,1-2H3;8H,6-7H2,1-5H3
InChIKeyOJMNCLRXTVODSZ-UHFFFAOYSA-N
MW694.18 g/mol
LogP12.99
Rot. Bonds31

About 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate

1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate (PubChem CID 178033109) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Name1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate
PubChem CID178033109
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC Name1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate
SMILESC=C(O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1(C)C
InChIInChI=1S/C34H67NO4.C10H20/c1-4-6-14-23-33(24-15-7-5-2)26-31-39-34(38)25-17-11-9-13-19-28-35(29-20-21-30-36)27-18-12-8-10-16-22-32(3)37;1-8-6-7-9(2,3)10(8,4)5/h33,36-37H,3-31H2,1-2H3;8H,6-7H2,1-5H3
InChIKeyOJMNCLRXTVODSZ-UHFFFAOYSA-N
XLogP12.99
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate with MolForge

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Related Compounds

3-pentyloctyl 8-[4-hydroxybutyl-(8-oxo-8-prop-1-en-2-yloxyoctyl)amino]octanoate
CID 178085137
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
CID 176602805
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate?
The IUPAC name of 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate (CID 178033109) is 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate.
What is the SMILES notation for 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate?
The canonical SMILES for 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate is C=C(O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1(C)C.
What is the InChIKey of 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate?
The InChIKey is OJMNCLRXTVODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4.C10H20/c1-4-6-14-23-33(24-15-7-5-2)26-31-39-34(38)25-17-11-9-13-19-28-35(29-20-21-30-36)27-18-12-8-10-16-22-32(3)37;1-8-6-7-9(2,3)10(8,4)5/h33,36-37H,3-31H2,1-2H3;8H,6-7H2,1-5H3.
What are the key properties of 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate?
1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate has a molecular weight of 694.18 g/mol, XLogP of 12.99, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 178033109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).