31-hydroxyhentriacontyl dodecanoate

C43H86O3 — CID 166097629

IUPAC31-hydroxyhentriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C43H86O3/c1-2-3-4-5-6-28-31-34-37-40-43(45)46-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44/h44H,2-42H2,1H3
InChIKeyWXQREKPBAAIGHQ-UHFFFAOYSA-N
MW651.16 g/mol
LogP14.76
Rot. Bonds41

About 31-hydroxyhentriacontyl dodecanoate

31-hydroxyhentriacontyl dodecanoate (PubChem CID 166097629) has the molecular formula C43H86O3 and a molecular weight of 651.16 g/mol. Its IUPAC name is 31-hydroxyhentriacontyl dodecanoate.

Molecular Properties

Compound Name31-hydroxyhentriacontyl dodecanoate
PubChem CID166097629
Molecular FormulaC43H86O3
Molecular Weight651.16 g/mol
Exact Mass650.66
IUPAC Name31-hydroxyhentriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C43H86O3/c1-2-3-4-5-6-28-31-34-37-40-43(45)46-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44/h44H,2-42H2,1H3
InChIKeyWXQREKPBAAIGHQ-UHFFFAOYSA-N
XLogP14.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 514.76
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
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
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 31-hydroxyhentriacontyl dodecanoate?
The IUPAC name of 31-hydroxyhentriacontyl dodecanoate (CID 166097629) is 31-hydroxyhentriacontyl dodecanoate.
What is the SMILES notation for 31-hydroxyhentriacontyl dodecanoate?
The canonical SMILES for 31-hydroxyhentriacontyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 31-hydroxyhentriacontyl dodecanoate?
The InChIKey is WXQREKPBAAIGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86O3/c1-2-3-4-5-6-28-31-34-37-40-43(45)46-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44/h44H,2-42H2,1H3.
What are the key properties of 31-hydroxyhentriacontyl dodecanoate?
31-hydroxyhentriacontyl dodecanoate has a molecular weight of 651.16 g/mol, XLogP of 14.76, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-hydroxyhentriacontyl dodecanoate is sourced from PubChem (CID 166097629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).