[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate

C44H85NO7 — CID 171074034

IUPAC[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC1C(O)CN(CCCCO)CC(O)C1COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO7/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)43(49)51-35-39-40(42(48)34-45(33-41(39)47)31-25-26-32-46)36-52-44(50)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-42,46-48H,5-36H2,1-4H3
InChIKeyCANKNDOBTCDZJH-UHFFFAOYSA-N
MW740.16 g/mol
LogP9.79
Rot. Bonds34

About [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate

[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate (PubChem CID 171074034) has the molecular formula C44H85NO7 and a molecular weight of 740.16 g/mol. Its IUPAC name is [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate.

Molecular Properties

Compound Name[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
PubChem CID171074034
Molecular FormulaC44H85NO7
Molecular Weight740.16 g/mol
Exact Mass739.63
IUPAC Name[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC1C(O)CN(CCCCO)CC(O)C1COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO7/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)43(49)51-35-39-40(42(48)34-45(33-41(39)47)31-25-26-32-46)36-52-44(50)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-42,46-48H,5-36H2,1-4H3
InChIKeyCANKNDOBTCDZJH-UHFFFAOYSA-N
XLogP9.79
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.16
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 170917354
hydroxymethyl 2-propyldodecanoate
CID 175526822
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
CID 177148800
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate?
The IUPAC name of [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate (CID 171074034) is [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate.
What is the SMILES notation for [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate?
The canonical SMILES for [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC1C(O)CN(CCCCO)CC(O)C1COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate?
The InChIKey is CANKNDOBTCDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO7/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)43(49)51-35-39-40(42(48)34-45(33-41(39)47)31-25-26-32-46)36-52-44(50)38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-42,46-48H,5-36H2,1-4H3.
What are the key properties of [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate?
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate has a molecular weight of 740.16 g/mol, XLogP of 9.79, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate is sourced from PubChem (CID 171074034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).