5-hydroxyhexan-2-yl 3-octyltridecanoate

C27H54O3 — CID 87784923

IUPAC5-hydroxyhexan-2-yl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OC(C)CCC(C)O
InChIInChI=1S/C27H54O3/c1-5-7-9-11-13-14-16-18-20-26(19-17-15-12-10-8-6-2)23-27(29)30-25(4)22-21-24(3)28/h24-26,28H,5-23H2,1-4H3
InChIKeyUIYQPMKQBXQLSS-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.37
Rot. Bonds22

About 5-hydroxyhexan-2-yl 3-octyltridecanoate

5-hydroxyhexan-2-yl 3-octyltridecanoate (PubChem CID 87784923) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 5-hydroxyhexan-2-yl 3-octyltridecanoate.

Molecular Properties

Compound Name5-hydroxyhexan-2-yl 3-octyltridecanoate
PubChem CID87784923
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name5-hydroxyhexan-2-yl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OC(C)CCC(C)O
InChIInChI=1S/C27H54O3/c1-5-7-9-11-13-14-16-18-20-26(19-17-15-12-10-8-6-2)23-27(29)30-25(4)22-21-24(3)28/h24-26,28H,5-23H2,1-4H3
InChIKeyUIYQPMKQBXQLSS-UHFFFAOYSA-N
XLogP8.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hydroxyhexan-2-yl 3-octyltridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxyhexan-2-yl decanoate
CID 170848666
propan-2-yl 3-hexylundecanoate
CID 58322024
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
octan-2-yl 3-aminobutanoate
CID 61302109
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
butan-2-yl 3-hydroxynonanoate
CID 3021445
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
6-butyldodecan-2-yl octanoate
CID 174595490
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
decan-2-yl 2-hydroxypropanoate
CID 118918104

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexan-2-yl 3-octyltridecanoate?
The IUPAC name of 5-hydroxyhexan-2-yl 3-octyltridecanoate (CID 87784923) is 5-hydroxyhexan-2-yl 3-octyltridecanoate.
What is the SMILES notation for 5-hydroxyhexan-2-yl 3-octyltridecanoate?
The canonical SMILES for 5-hydroxyhexan-2-yl 3-octyltridecanoate is CCCCCCCCCCC(CCCCCCCC)CC(=O)OC(C)CCC(C)O.
What is the InChIKey of 5-hydroxyhexan-2-yl 3-octyltridecanoate?
The InChIKey is UIYQPMKQBXQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-5-7-9-11-13-14-16-18-20-26(19-17-15-12-10-8-6-2)23-27(29)30-25(4)22-21-24(3)28/h24-26,28H,5-23H2,1-4H3.
What are the key properties of 5-hydroxyhexan-2-yl 3-octyltridecanoate?
5-hydroxyhexan-2-yl 3-octyltridecanoate has a molecular weight of 426.73 g/mol, XLogP of 8.37, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexan-2-yl 3-octyltridecanoate is sourced from PubChem (CID 87784923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).