1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate

C27H53NO5 — CID 170431269

IUPAC1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNCCCO)C(=O)OCCCCCC
InChIInChI=1S/C27H53NO5/c1-4-6-8-10-13-17-24-33-26(31)27(3,25(30)32-23-16-9-7-5-2)19-14-11-12-15-20-28-21-18-22-29/h28-29H,4-24H2,1-3H3
InChIKeyNNXVKKZKMIBYHW-UHFFFAOYSA-N
MW471.72 g/mol
LogP5.94
Rot. Bonds24

About 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate

1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate (PubChem CID 170431269) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate
PubChem CID170431269
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Name1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNCCCO)C(=O)OCCCCCC
InChIInChI=1S/C27H53NO5/c1-4-6-8-10-13-17-24-33-26(31)27(3,25(30)32-23-16-9-7-5-2)19-14-11-12-15-20-28-21-18-22-29/h28-29H,4-24H2,1-3H3
InChIKeyNNXVKKZKMIBYHW-UHFFFAOYSA-N
XLogP5.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
CID 170431276
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate (CID 170431269) is 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate is CCCCCCCCOC(=O)C(C)(CCCCCCNCCCO)C(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate?
The InChIKey is NNXVKKZKMIBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO5/c1-4-6-8-10-13-17-24-33-26(31)27(3,25(30)32-23-16-9-7-5-2)19-14-11-12-15-20-28-21-18-22-29/h28-29H,4-24H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate?
1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate has a molecular weight of 471.72 g/mol, XLogP of 5.94, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-octyl 2-[6-(3-hydroxypropylamino)hexyl]-2-methylpropanedioate is sourced from PubChem (CID 170431269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).