34-hydroxytetratriacontyl dodecanoate

C46H92O3 — CID 166097619

IUPAC34-hydroxytetratriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C46H92O3/c1-2-3-4-5-6-31-34-37-40-43-46(48)49-45-42-39-36-33-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47/h47H,2-45H2,1H3
InChIKeyNPCWRCCKOADEEN-UHFFFAOYSA-N
MW693.24 g/mol
LogP15.93
Rot. Bonds44

About 34-hydroxytetratriacontyl dodecanoate

34-hydroxytetratriacontyl dodecanoate (PubChem CID 166097619) has the molecular formula C46H92O3 and a molecular weight of 693.24 g/mol. Its IUPAC name is 34-hydroxytetratriacontyl dodecanoate.

Molecular Properties

Compound Name34-hydroxytetratriacontyl dodecanoate
PubChem CID166097619
Molecular FormulaC46H92O3
Molecular Weight693.24 g/mol
Exact Mass692.70
IUPAC Name34-hydroxytetratriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C46H92O3/c1-2-3-4-5-6-31-34-37-40-43-46(48)49-45-42-39-36-33-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47/h47H,2-45H2,1H3
InChIKeyNPCWRCCKOADEEN-UHFFFAOYSA-N
XLogP15.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 515.93
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

12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl icosanoate
CID 170849788
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
hexadecyl 4-hydroxybutanoate
CID 14997818
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of 34-hydroxytetratriacontyl dodecanoate?
The IUPAC name of 34-hydroxytetratriacontyl dodecanoate (CID 166097619) is 34-hydroxytetratriacontyl dodecanoate.
What is the SMILES notation for 34-hydroxytetratriacontyl dodecanoate?
The canonical SMILES for 34-hydroxytetratriacontyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 34-hydroxytetratriacontyl dodecanoate?
The InChIKey is NPCWRCCKOADEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O3/c1-2-3-4-5-6-31-34-37-40-43-46(48)49-45-42-39-36-33-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47/h47H,2-45H2,1H3.
What are the key properties of 34-hydroxytetratriacontyl dodecanoate?
34-hydroxytetratriacontyl dodecanoate has a molecular weight of 693.24 g/mol, XLogP of 15.93, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 34-hydroxytetratriacontyl dodecanoate is sourced from PubChem (CID 166097619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).