hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C36H67NO5 — CID 155278487

IUPAChexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C36H67NO5/c1-2-3-4-18-31-41-35(39)21-14-7-5-9-16-27-37(29-30-38)28-17-10-6-8-15-22-36(40)42-34-25-23-33(24-26-34)32-19-12-11-13-20-32/h32-34,38H,2-31H2,1H3
InChIKeyVFSJKNCHJREBOF-UHFFFAOYSA-N
MW593.93 g/mol
LogP8.77
Rot. Bonds25

About hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 155278487) has the molecular formula C36H67NO5 and a molecular weight of 593.93 g/mol. Its IUPAC name is hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namehexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID155278487
Molecular FormulaC36H67NO5
Molecular Weight593.93 g/mol
Exact Mass593.50
IUPAC Namehexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C36H67NO5/c1-2-3-4-18-31-41-35(39)21-14-7-5-9-16-27-37(29-30-38)28-17-10-6-8-15-22-36(40)42-34-25-23-33(24-26-34)32-19-12-11-13-20-32/h32-34,38H,2-31H2,1H3
InChIKeyVFSJKNCHJREBOF-UHFFFAOYSA-N
XLogP8.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.93
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177

Frequently Asked Questions

What is the IUPAC name of hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 155278487) is hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC1CCC(C2CCCCC2)CC1.
What is the InChIKey of hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is VFSJKNCHJREBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67NO5/c1-2-3-4-18-31-41-35(39)21-14-7-5-9-16-27-37(29-30-38)28-17-10-6-8-15-22-36(40)42-34-25-23-33(24-26-34)32-19-12-11-13-20-32/h32-34,38H,2-31H2,1H3.
What are the key properties of hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 593.93 g/mol, XLogP of 8.77, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155278487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).