(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate

C24H46O5 — CID 54378594

IUPAC(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate
SMILESCC1COCC(COC(=O)CCCCCCCCCCCCCCCCCO)O1
InChIInChI=1S/C24H46O5/c1-22-19-27-20-23(29-22)21-28-24(26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25/h22-23,25H,2-21H2,1H3
InChIKeyUYIAJZFHYQSNOV-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.57
Rot. Bonds19

About (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate

(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate (PubChem CID 54378594) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate.

Molecular Properties

Compound Name(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate
PubChem CID54378594
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate
SMILESCC1COCC(COC(=O)CCCCCCCCCCCCCCCCCO)O1
InChIInChI=1S/C24H46O5/c1-22-19-27-20-23(29-22)21-28-24(26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25/h22-23,25H,2-21H2,1H3
InChIKeyUYIAJZFHYQSNOV-UHFFFAOYSA-N
XLogP5.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tricaprylin
CID 10850
Tricaprin
CID 69310
Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Monolaurin
CID 14871
Glyceryl Myristate
CID 79050
Triheptanoin
CID 69286
2-Palmitoylglycerol
CID 123409
Tripalmitin
CID 11147
Glyceryl 1,3-distearate
CID 101269

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate?
The IUPAC name of (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate (CID 54378594) is (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate.
What is the SMILES notation for (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate?
The canonical SMILES for (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate is CC1COCC(COC(=O)CCCCCCCCCCCCCCCCCO)O1.
What is the InChIKey of (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate?
The InChIKey is UYIAJZFHYQSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-22-19-27-20-23(29-22)21-28-24(26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25/h22-23,25H,2-21H2,1H3.
What are the key properties of (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate?
(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate has a molecular weight of 414.63 g/mol, XLogP of 5.57, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate is sourced from PubChem (CID 54378594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).