30-hydroxytriacontanoate

C30H59O3- — CID 71768153

IUPAC30-hydroxytriacontanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1
InChIKeyIRPZBVZGZKVXHG-UHFFFAOYSA-M
MW467.80 g/mol
LogP8.65
Rot. Bonds29

About 30-hydroxytriacontanoate

30-hydroxytriacontanoate (PubChem CID 71768153) has the molecular formula C30H59O3- and a molecular weight of 467.80 g/mol. Its IUPAC name is 30-hydroxytriacontanoate.

Molecular Properties

Compound Name30-hydroxytriacontanoate
PubChem CID71768153
Molecular FormulaC30H59O3-
Molecular Weight467.80 g/mol
Exact Mass467.45
IUPAC Name30-hydroxytriacontanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1
InChIKeyIRPZBVZGZKVXHG-UHFFFAOYSA-M
XLogP8.65
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 58.65
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

magnesium bis(6-hydroxyhexanoate)
CID 156828255
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
strontium bis(6-hydroxyhexanoate)
CID 156828259
CID 173101164
CID 173101164
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
tridecanedioate
CID 6994474
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229

Frequently Asked Questions

What is the IUPAC name of 30-hydroxytriacontanoate?
The IUPAC name of 30-hydroxytriacontanoate (CID 71768153) is 30-hydroxytriacontanoate.
What is the SMILES notation for 30-hydroxytriacontanoate?
The canonical SMILES for 30-hydroxytriacontanoate is O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 30-hydroxytriacontanoate?
The InChIKey is IRPZBVZGZKVXHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1.
What are the key properties of 30-hydroxytriacontanoate?
30-hydroxytriacontanoate has a molecular weight of 467.80 g/mol, XLogP of 8.65, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-hydroxytriacontanoate is sourced from PubChem (CID 71768153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).