9-hydroxynonyl nonanoate

C18H36O3 — CID 171474972

IUPAC9-hydroxynonyl nonanoate
SMILESCCCCCCCCC(=O)OCCCCCCCCCO
InChIInChI=1S/C18H36O3/c1-2-3-4-5-9-12-15-18(20)21-17-14-11-8-6-7-10-13-16-19/h19H,2-17H2,1H3
InChIKeyFFNKZIMKCNJSNL-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.00
Rot. Bonds16

About 9-hydroxynonyl nonanoate

9-hydroxynonyl nonanoate (PubChem CID 171474972) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 9-hydroxynonyl nonanoate.

Molecular Properties

Compound Name9-hydroxynonyl nonanoate
PubChem CID171474972
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name9-hydroxynonyl nonanoate
SMILESCCCCCCCCC(=O)OCCCCCCCCCO
InChIInChI=1S/C18H36O3/c1-2-3-4-5-9-12-15-18(20)21-17-14-11-8-6-7-10-13-16-19/h19H,2-17H2,1H3
InChIKeyFFNKZIMKCNJSNL-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.00
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

12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
hexadecyl 4-hydroxybutanoate
CID 14997818
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of 9-hydroxynonyl nonanoate?
The IUPAC name of 9-hydroxynonyl nonanoate (CID 171474972) is 9-hydroxynonyl nonanoate.
What is the SMILES notation for 9-hydroxynonyl nonanoate?
The canonical SMILES for 9-hydroxynonyl nonanoate is CCCCCCCCC(=O)OCCCCCCCCCO.
What is the InChIKey of 9-hydroxynonyl nonanoate?
The InChIKey is FFNKZIMKCNJSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-2-3-4-5-9-12-15-18(20)21-17-14-11-8-6-7-10-13-16-19/h19H,2-17H2,1H3.
What are the key properties of 9-hydroxynonyl nonanoate?
9-hydroxynonyl nonanoate has a molecular weight of 300.48 g/mol, XLogP of 5.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl nonanoate is sourced from PubChem (CID 171474972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).