6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate

C43H84O5 — CID 118488271

IUPAC6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C43H84O5/c1-4-6-8-24-32-40(3)33-25-18-14-10-12-16-20-28-36-42(45)47-38-30-22-23-31-39-48-43(46)37-29-21-17-13-11-15-19-27-35-41(44)34-26-9-7-5-2/h40-41,44H,4-39H2,1-3H3
InChIKeyPJDIZVNAJLIMSD-UHFFFAOYSA-N
MW681.14 g/mol
LogP13.37
Rot. Bonds39

About 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate

6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate (PubChem CID 118488271) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate.

Molecular Properties

Compound Name6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
PubChem CID118488271
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C43H84O5/c1-4-6-8-24-32-40(3)33-25-18-14-10-12-16-20-28-36-42(45)47-38-30-22-23-31-39-48-43(46)37-29-21-17-13-11-15-19-27-35-41(44)34-26-9-7-5-2/h40-41,44H,4-39H2,1-3H3
InChIKeyPJDIZVNAJLIMSD-UHFFFAOYSA-N
XLogP13.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.37
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

6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
hexadecyl 12-methyltetradecanoate
CID 134812024

Frequently Asked Questions

What is the IUPAC name of 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate?
The IUPAC name of 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate (CID 118488271) is 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate.
What is the SMILES notation for 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate?
The canonical SMILES for 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate is CCCCCCC(C)CCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate?
The InChIKey is PJDIZVNAJLIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84O5/c1-4-6-8-24-32-40(3)33-25-18-14-10-12-16-20-28-36-42(45)47-38-30-22-23-31-39-48-43(46)37-29-21-17-13-11-15-19-27-35-41(44)34-26-9-7-5-2/h40-41,44H,4-39H2,1-3H3.
What are the key properties of 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate?
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate has a molecular weight of 681.14 g/mol, XLogP of 13.37, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate is sourced from PubChem (CID 118488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).