dotriacontyl 12-hydroxyoctadecanoate

C50H100O3 — CID 139650763

IUPACdotriacontyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C50H100O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-37-40-44-48-53-50(52)47-43-39-36-33-32-35-38-42-46-49(51)45-41-8-6-4-2/h49,51H,3-48H2,1-2H3
InChIKeyRIOVUEMTRQDXGJ-UHFFFAOYSA-N
MW749.35 g/mol
LogP17.48
Rot. Bonds47

About dotriacontyl 12-hydroxyoctadecanoate

dotriacontyl 12-hydroxyoctadecanoate (PubChem CID 139650763) has the molecular formula C50H100O3 and a molecular weight of 749.35 g/mol. Its IUPAC name is dotriacontyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namedotriacontyl 12-hydroxyoctadecanoate
PubChem CID139650763
Molecular FormulaC50H100O3
Molecular Weight749.35 g/mol
Exact Mass748.77
IUPAC Namedotriacontyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C50H100O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-37-40-44-48-53-50(52)47-43-39-36-33-32-35-38-42-46-49(51)45-41-8-6-4-2/h49,51H,3-48H2,1-2H3
InChIKeyRIOVUEMTRQDXGJ-UHFFFAOYSA-N
XLogP17.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.35
LogP ≤ 517.48
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
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
ethyl hexanoate;icosan-9-ol
CID 170307384
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
ethyl 9-hydroxyhexadecanoate
CID 129223650
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of dotriacontyl 12-hydroxyoctadecanoate?
The IUPAC name of dotriacontyl 12-hydroxyoctadecanoate (CID 139650763) is dotriacontyl 12-hydroxyoctadecanoate.
What is the SMILES notation for dotriacontyl 12-hydroxyoctadecanoate?
The canonical SMILES for dotriacontyl 12-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of dotriacontyl 12-hydroxyoctadecanoate?
The InChIKey is RIOVUEMTRQDXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-37-40-44-48-53-50(52)47-43-39-36-33-32-35-38-42-46-49(51)45-41-8-6-4-2/h49,51H,3-48H2,1-2H3.
What are the key properties of dotriacontyl 12-hydroxyoctadecanoate?
dotriacontyl 12-hydroxyoctadecanoate has a molecular weight of 749.35 g/mol, XLogP of 17.48, 47 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 139650763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).