9-hydroxynonyl propanoate

C12H24O3 — CID 90020173

IUPAC9-hydroxynonyl propanoate
SMILESCCC(=O)OCCCCCCCCCO
InChIInChI=1S/C12H24O3/c1-2-12(14)15-11-9-7-5-3-4-6-8-10-13/h13H,2-11H2,1H3
InChIKeyNLMPUHFLKJGUKT-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds10

About 9-hydroxynonyl propanoate

9-hydroxynonyl propanoate (PubChem CID 90020173) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 9-hydroxynonyl propanoate.

Molecular Properties

Compound Name9-hydroxynonyl propanoate
PubChem CID90020173
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name9-hydroxynonyl propanoate
SMILESCCC(=O)OCCCCCCCCCO
InChIInChI=1S/C12H24O3/c1-2-12(14)15-11-9-7-5-3-4-6-8-10-13/h13H,2-11H2,1H3
InChIKeyNLMPUHFLKJGUKT-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
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

14-propanoyloxytetradecyl propanoate
CID 100931915
2-hydroxyethyl propanoate;pentan-1-ol
CID 174862419
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
9-hydroxynonyl nonanoate
CID 171474972
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033

Frequently Asked Questions

What is the IUPAC name of 9-hydroxynonyl propanoate?
The IUPAC name of 9-hydroxynonyl propanoate (CID 90020173) is 9-hydroxynonyl propanoate.
What is the SMILES notation for 9-hydroxynonyl propanoate?
The canonical SMILES for 9-hydroxynonyl propanoate is CCC(=O)OCCCCCCCCCO.
What is the InChIKey of 9-hydroxynonyl propanoate?
The InChIKey is NLMPUHFLKJGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-2-12(14)15-11-9-7-5-3-4-6-8-10-13/h13H,2-11H2,1H3.
What are the key properties of 9-hydroxynonyl propanoate?
9-hydroxynonyl propanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl propanoate is sourced from PubChem (CID 90020173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).