(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid

C36H72O3 — CID 52921754

IUPAC(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C36H72O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(37)33(6)27-31(4)25-29(2)24-30(3)26-32(5)28-34(7)36(38)39/h29-35,37H,8-28H2,1-7H3,(H,38,39)/t29-,30+,31-,32+,33-,34+,35?/m1/s1
InChIKeyNDRIDVVUONQZFK-NNKVMSPMSA-N
MW552.97 g/mol
LogP11.46
Rot. Bonds28

About (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid

(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid (PubChem CID 52921754) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid
PubChem CID52921754
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C36H72O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(37)33(6)27-31(4)25-29(2)24-30(3)26-32(5)28-34(7)36(38)39/h29-35,37H,8-28H2,1-7H3,(H,38,39)/t29-,30+,31-,32+,33-,34+,35?/m1/s1
InChIKeyNDRIDVVUONQZFK-NNKVMSPMSA-N
XLogP11.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid?
The IUPAC name of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid (CID 52921754) is (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid.
What is the SMILES notation for (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid?
The canonical SMILES for (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid is CCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid?
The InChIKey is NDRIDVVUONQZFK-NNKVMSPMSA-N. The full InChI is InChI=1S/C36H72O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(37)33(6)27-31(4)25-29(2)24-30(3)26-32(5)28-34(7)36(38)39/h29-35,37H,8-28H2,1-7H3,(H,38,39)/t29-,30+,31-,32+,33-,34+,35?/m1/s1.
What are the key properties of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid?
(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid has a molecular weight of 552.97 g/mol, XLogP of 11.46, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid is sourced from PubChem (CID 52921754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).