5-hydroxynonyl acetate

C11H22O3 — CID 11127341

IUPAC5-hydroxynonyl acetate
SMILESCCCCC(O)CCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-3-4-7-11(13)8-5-6-9-14-10(2)12/h11,13H,3-9H2,1-2H3
InChIKeyJRWRHFZVEWOTGW-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds8

About 5-hydroxynonyl acetate

5-hydroxynonyl acetate (PubChem CID 11127341) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 5-hydroxynonyl acetate.

Molecular Properties

Compound Name5-hydroxynonyl acetate
PubChem CID11127341
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name5-hydroxynonyl acetate
SMILESCCCCC(O)CCCCOC(C)=O
InChIInChI=1S/C11H22O3/c1-3-4-7-11(13)8-5-6-9-14-10(2)12/h11,13H,3-9H2,1-2H3
InChIKeyJRWRHFZVEWOTGW-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
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

3-Hydroxynonyl acetate
CID 234237
Ethyl 5-hydroxydecanoate
CID 13580494
Ethyl 5-hydroxyoctanoate
CID 6432923
Acetic acid, 3-hydroxyheptyl ester
CID 38364
1,3-Octanediol, monopropanoate
CID 3041169
[(3S,5S,7S,9S,11S)-1,3,5,7,9-pentahydroxyhexacosan-11-yl] acetate
CID 71761995
8-Hydroxyoctyl acetate
CID 251147
11-Acetoxyundecanol
CID 10059750
1,3-Nonanediol, 1-propanoate
CID 112644
Ethyl 5-hydroxynonanoate
CID 10954625
1,10-Decanediol monoacetate
CID 11009365
1,5-Hexanediol, 1-acetate
CID 11081972

Frequently Asked Questions

What is the IUPAC name of 5-hydroxynonyl acetate?
The IUPAC name of 5-hydroxynonyl acetate (CID 11127341) is 5-hydroxynonyl acetate.
What is the SMILES notation for 5-hydroxynonyl acetate?
The canonical SMILES for 5-hydroxynonyl acetate is CCCCC(O)CCCCOC(C)=O.
What is the InChIKey of 5-hydroxynonyl acetate?
The InChIKey is JRWRHFZVEWOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-4-7-11(13)8-5-6-9-14-10(2)12/h11,13H,3-9H2,1-2H3.
What are the key properties of 5-hydroxynonyl acetate?
5-hydroxynonyl acetate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxynonyl acetate is sourced from PubChem (CID 11127341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).