2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one

C22H44O6 — CID 54433388

IUPAC2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one
SMILESCCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)C(C)O
InChIInChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-19,21-25,27-28H,5-14H2,1-4H3
InChIKeyWJBRQGABURAGCY-UHFFFAOYSA-N
MW404.59 g/mol
LogP2.57
Rot. Bonds17

About 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one

2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one (PubChem CID 54433388) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one.

Molecular Properties

Compound Name2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one
PubChem CID54433388
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one
SMILESCCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)C(C)O
InChIInChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-19,21-25,27-28H,5-14H2,1-4H3
InChIKeyWJBRQGABURAGCY-UHFFFAOYSA-N
XLogP2.57
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one?
The IUPAC name of 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one (CID 54433388) is 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one.
What is the SMILES notation for 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one?
The canonical SMILES for 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one is CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)C(C)O.
What is the InChIKey of 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one?
The InChIKey is WJBRQGABURAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-19,21-25,27-28H,5-14H2,1-4H3.
What are the key properties of 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one?
2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one has a molecular weight of 404.59 g/mol, XLogP of 2.57, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,10,14,15-pentahydroxy-12,16-dimethylicosan-3-one is sourced from PubChem (CID 54433388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).