6-hydroxyhexyl octanoate

C14H28O3 — CID 23036666

IUPAC6-hydroxyhexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCO
InChIInChI=1S/C14H28O3/c1-2-3-4-5-8-11-14(16)17-13-10-7-6-9-12-15/h15H,2-13H2,1H3
InChIKeyNUFDMUXLWVEJAO-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.44
Rot. Bonds12

About 6-hydroxyhexyl octanoate

6-hydroxyhexyl octanoate (PubChem CID 23036666) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 6-hydroxyhexyl octanoate.

Molecular Properties

Compound Name6-hydroxyhexyl octanoate
PubChem CID23036666
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name6-hydroxyhexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCO
InChIInChI=1S/C14H28O3/c1-2-3-4-5-8-11-14(16)17-13-10-7-6-9-12-15/h15H,2-13H2,1H3
InChIKeyNUFDMUXLWVEJAO-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.44
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
9-hydroxynonyl nonanoate
CID 171474972
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 6-hydroxyhexyl octanoate?
The IUPAC name of 6-hydroxyhexyl octanoate (CID 23036666) is 6-hydroxyhexyl octanoate.
What is the SMILES notation for 6-hydroxyhexyl octanoate?
The canonical SMILES for 6-hydroxyhexyl octanoate is CCCCCCCC(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl octanoate?
The InChIKey is NUFDMUXLWVEJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-2-3-4-5-8-11-14(16)17-13-10-7-6-9-12-15/h15H,2-13H2,1H3.
What are the key properties of 6-hydroxyhexyl octanoate?
6-hydroxyhexyl octanoate has a molecular weight of 244.37 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl octanoate is sourced from PubChem (CID 23036666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).