[(12R)-12-hydroxyoctadecyl] docosanoate

C40H80O3 — CID 98048529

IUPAC[(12R)-12-hydroxyoctadecyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC[C@H](O)CCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3/t39-/m1/s1
InChIKeyBPIZTXQQUVZKFT-LDLOPFEMSA-N
MW609.08 g/mol
LogP13.58
Rot. Bonds37

About [(12R)-12-hydroxyoctadecyl] docosanoate

[(12R)-12-hydroxyoctadecyl] docosanoate (PubChem CID 98048529) has the molecular formula C40H80O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is [(12R)-12-hydroxyoctadecyl] docosanoate.

Molecular Properties

Compound Name[(12R)-12-hydroxyoctadecyl] docosanoate
PubChem CID98048529
Molecular FormulaC40H80O3
Molecular Weight609.08 g/mol
Exact Mass608.61
IUPAC Name[(12R)-12-hydroxyoctadecyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC[C@H](O)CCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3/t39-/m1/s1
InChIKeyBPIZTXQQUVZKFT-LDLOPFEMSA-N
XLogP13.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.58
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
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
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 [(12R)-12-hydroxyoctadecyl] docosanoate?
The IUPAC name of [(12R)-12-hydroxyoctadecyl] docosanoate (CID 98048529) is [(12R)-12-hydroxyoctadecyl] docosanoate.
What is the SMILES notation for [(12R)-12-hydroxyoctadecyl] docosanoate?
The canonical SMILES for [(12R)-12-hydroxyoctadecyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC[C@H](O)CCCCCC.
What is the InChIKey of [(12R)-12-hydroxyoctadecyl] docosanoate?
The InChIKey is BPIZTXQQUVZKFT-LDLOPFEMSA-N. The full InChI is InChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3/t39-/m1/s1.
What are the key properties of [(12R)-12-hydroxyoctadecyl] docosanoate?
[(12R)-12-hydroxyoctadecyl] docosanoate has a molecular weight of 609.08 g/mol, XLogP of 13.58, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-12-hydroxyoctadecyl] docosanoate is sourced from PubChem (CID 98048529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).