octahexacontyl 12-hydroxyoctadecanoate

C86H172O3 — CID 177467118

IUPACoctahexacontyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C86H172O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-70-73-76-80-84-89-86(88)83-79-75-72-69-68-71-74-78-82-85(87)81-77-8-6-4-2/h85,87H,3-84H2,1-2H3
InChIKeyUWLTVIRBLSASBF-UHFFFAOYSA-N
MW1254.32 g/mol
LogP31.53
Rot. Bonds83

About octahexacontyl 12-hydroxyoctadecanoate

octahexacontyl 12-hydroxyoctadecanoate (PubChem CID 177467118) has the molecular formula C86H172O3 and a molecular weight of 1254.32 g/mol. Its IUPAC name is octahexacontyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Nameoctahexacontyl 12-hydroxyoctadecanoate
PubChem CID177467118
Molecular FormulaC86H172O3
Molecular Weight1254.32 g/mol
Exact Mass1253.33
IUPAC Nameoctahexacontyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C86H172O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-70-73-76-80-84-89-86(88)83-79-75-72-69-68-71-74-78-82-85(87)81-77-8-6-4-2/h85,87H,3-84H2,1-2H3
InChIKeyUWLTVIRBLSASBF-UHFFFAOYSA-N
XLogP31.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds83
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.32
LogP ≤ 531.53
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
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 octahexacontyl 12-hydroxyoctadecanoate?
The IUPAC name of octahexacontyl 12-hydroxyoctadecanoate (CID 177467118) is octahexacontyl 12-hydroxyoctadecanoate.
What is the SMILES notation for octahexacontyl 12-hydroxyoctadecanoate?
The canonical SMILES for octahexacontyl 12-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of octahexacontyl 12-hydroxyoctadecanoate?
The InChIKey is UWLTVIRBLSASBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H172O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-70-73-76-80-84-89-86(88)83-79-75-72-69-68-71-74-78-82-85(87)81-77-8-6-4-2/h85,87H,3-84H2,1-2H3.
What are the key properties of octahexacontyl 12-hydroxyoctadecanoate?
octahexacontyl 12-hydroxyoctadecanoate has a molecular weight of 1254.32 g/mol, XLogP of 31.53, 83 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octahexacontyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 177467118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).