CID 25132133

C26H42O6 — CID 25132133

IUPAC—
SMILESCCCCO[C@@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m1/s1
InChIKeyCFJIARCTYBJYBE-JPLPLTHCSA-N
MW450.62 g/mol
LogP5.17
Rot. Bonds5

About CID 25132133

CID 25132133 (PubChem CID 25132133) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol.

Molecular Properties

Compound NameCID 25132133
PubChem CID25132133
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name—
SMILESCCCCO[C@@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m1/s1
InChIKeyCFJIARCTYBJYBE-JPLPLTHCSA-N
XLogP5.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 CID 25132133?
The IUPAC name of CID 25132133 (CID 25132133) is not available.
What is the SMILES notation for CID 25132133?
The canonical SMILES for CID 25132133 is CCCCO[C@@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of CID 25132133?
The InChIKey is CFJIARCTYBJYBE-JPLPLTHCSA-N. The full InChI is InChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m1/s1.
What are the key properties of CID 25132133?
CID 25132133 has a molecular weight of 450.62 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25132133 is sourced from PubChem (CID 25132133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).