12-hydroxyoctadecyl octadecanoate

C36H72O3 — CID 87534486

IUPAC12-hydroxyoctadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-36(38)39-34-30-26-23-20-17-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3
InChIKeyHCWQFIKTPKPLRO-UHFFFAOYSA-N
MW552.97 g/mol
LogP12.02
Rot. Bonds33

About 12-hydroxyoctadecyl octadecanoate

12-hydroxyoctadecyl octadecanoate (PubChem CID 87534486) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 12-hydroxyoctadecyl octadecanoate.

Molecular Properties

Compound Name12-hydroxyoctadecyl octadecanoate
PubChem CID87534486
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name12-hydroxyoctadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-36(38)39-34-30-26-23-20-17-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3
InChIKeyHCWQFIKTPKPLRO-UHFFFAOYSA-N
XLogP12.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.02
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

6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
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 12-hydroxyoctadecyl octadecanoate?
The IUPAC name of 12-hydroxyoctadecyl octadecanoate (CID 87534486) is 12-hydroxyoctadecyl octadecanoate.
What is the SMILES notation for 12-hydroxyoctadecyl octadecanoate?
The canonical SMILES for 12-hydroxyoctadecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 12-hydroxyoctadecyl octadecanoate?
The InChIKey is HCWQFIKTPKPLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-36(38)39-34-30-26-23-20-17-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3.
What are the key properties of 12-hydroxyoctadecyl octadecanoate?
12-hydroxyoctadecyl octadecanoate has a molecular weight of 552.97 g/mol, XLogP of 12.02, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecyl octadecanoate is sourced from PubChem (CID 87534486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).