(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid

C31H62O3 — CID 52921751

IUPAC(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid
SMILESCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C31H62O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)28(5)23-26(3)21-25(2)22-27(4)24-29(6)31(33)34/h25-30,32H,7-24H2,1-6H3,(H,33,34)/t25-,26+,27-,28+,29-,30?/m0/s1
InChIKeyKHWFGBFGHTZBAM-VAVFGSDCSA-N
MW482.83 g/mol
LogP9.65
Rot. Bonds24

About (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid

(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid (PubChem CID 52921751) has the molecular formula C31H62O3 and a molecular weight of 482.83 g/mol. Its IUPAC name is (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid
PubChem CID52921751
Molecular FormulaC31H62O3
Molecular Weight482.83 g/mol
Exact Mass482.47
IUPAC Name(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid
SMILESCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C31H62O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)28(5)23-26(3)21-25(2)22-27(4)24-29(6)31(33)34/h25-30,32H,7-24H2,1-6H3,(H,33,34)/t25-,26+,27-,28+,29-,30?/m0/s1
InChIKeyKHWFGBFGHTZBAM-VAVFGSDCSA-N
XLogP9.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.83
LogP ≤ 59.65
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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CID 208925
Pristanic acid
CID 123929
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
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Anteisopentadecanoic Acid
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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid?
The IUPAC name of (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid (CID 52921751) is (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid.
What is the SMILES notation for (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid?
The canonical SMILES for (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid is CCCCCCCCCCCCCCCC(O)[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)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid?
The InChIKey is KHWFGBFGHTZBAM-VAVFGSDCSA-N. The full InChI is InChI=1S/C31H62O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)28(5)23-26(3)21-25(2)22-27(4)24-29(6)31(33)34/h25-30,32H,7-24H2,1-6H3,(H,33,34)/t25-,26+,27-,28+,29-,30?/m0/s1.
What are the key properties of (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid?
(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid has a molecular weight of 482.83 g/mol, XLogP of 9.65, 24 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)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid is sourced from PubChem (CID 52921751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).