6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate

C42H82O6 — CID 87579324

IUPAC6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C42H82O6/c1-3-5-7-9-15-23-31-39(43)33-25-17-11-13-19-27-35-41(45)47-37-29-21-22-30-38-48-42(46)36-28-20-14-12-18-26-34-40(44)32-24-16-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3
InChIKeyBNQVVRTUMOWEGS-UHFFFAOYSA-N
MW683.11 g/mol
LogP12.10
Rot. Bonds39

About 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate

6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate (PubChem CID 87579324) has the molecular formula C42H82O6 and a molecular weight of 683.11 g/mol. Its IUPAC name is 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate.

Molecular Properties

Compound Name6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
PubChem CID87579324
Molecular FormulaC42H82O6
Molecular Weight683.11 g/mol
Exact Mass682.61
IUPAC Name6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C42H82O6/c1-3-5-7-9-15-23-31-39(43)33-25-17-11-13-19-27-35-41(45)47-37-29-21-22-30-38-48-42(46)36-28-20-14-12-18-26-34-40(44)32-24-16-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3
InChIKeyBNQVVRTUMOWEGS-UHFFFAOYSA-N
XLogP12.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
3-hydroxyheptyl octanoate
CID 54307243
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate?
The IUPAC name of 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate (CID 87579324) is 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate.
What is the SMILES notation for 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate?
The canonical SMILES for 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate is CCCCCCCCC(O)CCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCC(O)CCCCCCCC.
What is the InChIKey of 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate?
The InChIKey is BNQVVRTUMOWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O6/c1-3-5-7-9-15-23-31-39(43)33-25-17-11-13-19-27-35-41(45)47-37-29-21-22-30-38-48-42(46)36-28-20-14-12-18-26-34-40(44)32-24-16-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3.
What are the key properties of 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate?
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate has a molecular weight of 683.11 g/mol, XLogP of 12.10, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate is sourced from PubChem (CID 87579324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).