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

C34H68O3 — CID 52921753

IUPAC(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid
SMILESCCCCCCCCCCCCCCCC(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/C34H68O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(35)31(6)25-29(4)23-27(2)22-28(3)24-30(5)26-32(7)34(36)37/h27-33,35H,8-26H2,1-7H3,(H,36,37)/t27-,28+,29-,30+,31-,32+,33?/m1/s1
InChIKeyBPXYHUGHFGVBEX-KJIGDZGKSA-N
MW524.92 g/mol
LogP10.68
Rot. Bonds26

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

(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid (PubChem CID 52921753) has the molecular formula C34H68O3 and a molecular weight of 524.92 g/mol. Its IUPAC name is (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid
PubChem CID52921753
Molecular FormulaC34H68O3
Molecular Weight524.92 g/mol
Exact Mass524.52
IUPAC Name(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid
SMILESCCCCCCCCCCCCCCCC(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/C34H68O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(35)31(6)25-29(4)23-27(2)22-28(3)24-30(5)26-32(7)34(36)37/h27-33,35H,8-26H2,1-7H3,(H,36,37)/t27-,28+,29-,30+,31-,32+,33?/m1/s1
InChIKeyBPXYHUGHFGVBEX-KJIGDZGKSA-N
XLogP10.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 510.68
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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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid?
The IUPAC name of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid (CID 52921753) is (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid.
What is the SMILES notation for (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid?
The canonical SMILES for (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid is CCCCCCCCCCCCCCCC(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-hexamethyloctacosanoic acid?
The InChIKey is BPXYHUGHFGVBEX-KJIGDZGKSA-N. The full InChI is InChI=1S/C34H68O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(35)31(6)25-29(4)23-27(2)22-28(3)24-30(5)26-32(7)34(36)37/h27-33,35H,8-26H2,1-7H3,(H,36,37)/t27-,28+,29-,30+,31-,32+,33?/m1/s1.
What are the key properties of (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid?
(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid has a molecular weight of 524.92 g/mol, XLogP of 10.68, 26 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-hexamethyloctacosanoic acid is sourced from PubChem (CID 52921753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).