actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate

C23H40AcO6 — CID 20660120

IUPACactinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
SMILESCC(C)OC(=O)CCCCCCCCC1C(O)CC(OC2CCCCO2)C1C=O.[Ac]
InChIInChI=1S/C23H40O6.Ac/c1-17(2)28-22(26)12-8-6-4-3-5-7-11-18-19(16-24)21(15-20(18)25)29-23-13-9-10-14-27-23;/h16-21,23,25H,3-15H2,1-2H3;
InChIKeyDBFTXFHAOAXGHM-UHFFFAOYSA-N
MW639.57 g/mol
LogP4.17
Rot. Bonds13

About actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate

actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate (PubChem CID 20660120) has the molecular formula C23H40AcO6 and a molecular weight of 639.57 g/mol. Its IUPAC name is actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate.

Molecular Properties

Compound Nameactinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
PubChem CID20660120
Molecular FormulaC23H40AcO6
Molecular Weight639.57 g/mol
Exact Mass639.31
IUPAC Nameactinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
SMILESCC(C)OC(=O)CCCCCCCCC1C(O)CC(OC2CCCCO2)C1C=O.[Ac]
InChIInChI=1S/C23H40O6.Ac/c1-17(2)28-22(26)12-8-6-4-3-5-7-11-18-19(16-24)21(15-20(18)25)29-23-13-9-10-14-27-23;/h16-21,23,25H,3-15H2,1-2H3;
InChIKeyDBFTXFHAOAXGHM-UHFFFAOYSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The IUPAC name of actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate (CID 20660120) is actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate.
What is the SMILES notation for actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The canonical SMILES for actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate is CC(C)OC(=O)CCCCCCCCC1C(O)CC(OC2CCCCO2)C1C=O.[Ac].
What is the InChIKey of actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The InChIKey is DBFTXFHAOAXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6.Ac/c1-17(2)28-22(26)12-8-6-4-3-5-7-11-18-19(16-24)21(15-20(18)25)29-23-13-9-10-14-27-23;/h16-21,23,25H,3-15H2,1-2H3;.
What are the key properties of actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate has a molecular weight of 639.57 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;propan-2-yl 9-[2-formyl-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate is sourced from PubChem (CID 20660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).