1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate

C35H67NO5 — CID 141442593

IUPAC1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate
SMILESCCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C35H67NO5/c1-4-7-10-13-15-17-18-19-20-22-24-27-32(37)35(36,29-28-33(38)40-30-25-12-9-6-3)34(39)41-31-26-23-21-16-14-11-8-5-2/h4-31,36H2,1-3H3/t35-/m1/s1
InChIKeyLOCGYRQYZOHIQA-PGUFJCEWSA-N
MW581.92 g/mol
LogP9.54
Rot. Bonds31

About 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate

1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate (PubChem CID 141442593) has the molecular formula C35H67NO5 and a molecular weight of 581.92 g/mol. Its IUPAC name is 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate
PubChem CID141442593
Molecular FormulaC35H67NO5
Molecular Weight581.92 g/mol
Exact Mass581.50
IUPAC Name1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate
SMILESCCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C35H67NO5/c1-4-7-10-13-15-17-18-19-20-22-24-27-32(37)35(36,29-28-33(38)40-30-25-12-9-6-3)34(39)41-31-26-23-21-16-14-11-8-5-2/h4-31,36H2,1-3H3/t35-/m1/s1
InChIKeyLOCGYRQYZOHIQA-PGUFJCEWSA-N
XLogP9.54
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 59.54
H-Bond Donors ≤ 51
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate?
The IUPAC name of 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate (CID 141442593) is 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate?
The canonical SMILES for 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate is CCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OCCCCCC)C(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate?
The InChIKey is LOCGYRQYZOHIQA-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H67NO5/c1-4-7-10-13-15-17-18-19-20-22-24-27-32(37)35(36,29-28-33(38)40-30-25-12-9-6-3)34(39)41-31-26-23-21-16-14-11-8-5-2/h4-31,36H2,1-3H3/t35-/m1/s1.
What are the key properties of 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate?
1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate has a molecular weight of 581.92 g/mol, XLogP of 9.54, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-hexyl (2R)-2-amino-2-tetradecanoylpentanedioate is sourced from PubChem (CID 141442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).