9-hydroxynonyl 2-hexyldecanoate

C25H50O3 — CID 118599831

IUPAC9-hydroxynonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCO
InChIInChI=1S/C25H50O3/c1-3-5-7-9-13-17-21-24(20-16-8-6-4-2)25(27)28-23-19-15-12-10-11-14-18-22-26/h24,26H,3-23H2,1-2H3
InChIKeyPWVBONHXVVKTBW-UHFFFAOYSA-N
MW398.67 g/mol
LogP7.59
Rot. Bonds22

About 9-hydroxynonyl 2-hexyldecanoate

9-hydroxynonyl 2-hexyldecanoate (PubChem CID 118599831) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 9-hydroxynonyl 2-hexyldecanoate.

Molecular Properties

Compound Name9-hydroxynonyl 2-hexyldecanoate
PubChem CID118599831
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Name9-hydroxynonyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCO
InChIInChI=1S/C25H50O3/c1-3-5-7-9-13-17-21-24(20-16-8-6-4-2)25(27)28-23-19-15-12-10-11-14-18-22-26/h24,26H,3-23H2,1-2H3
InChIKeyPWVBONHXVVKTBW-UHFFFAOYSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856

Frequently Asked Questions

What is the IUPAC name of 9-hydroxynonyl 2-hexyldecanoate?
The IUPAC name of 9-hydroxynonyl 2-hexyldecanoate (CID 118599831) is 9-hydroxynonyl 2-hexyldecanoate.
What is the SMILES notation for 9-hydroxynonyl 2-hexyldecanoate?
The canonical SMILES for 9-hydroxynonyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCO.
What is the InChIKey of 9-hydroxynonyl 2-hexyldecanoate?
The InChIKey is PWVBONHXVVKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-3-5-7-9-13-17-21-24(20-16-8-6-4-2)25(27)28-23-19-15-12-10-11-14-18-22-26/h24,26H,3-23H2,1-2H3.
What are the key properties of 9-hydroxynonyl 2-hexyldecanoate?
9-hydroxynonyl 2-hexyldecanoate has a molecular weight of 398.67 g/mol, XLogP of 7.59, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl 2-hexyldecanoate is sourced from PubChem (CID 118599831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).