actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate

C15H28AcO4 — CID 59071395

IUPACactinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](O)C[C@@H]1O.[Ac]
InChIInChI=1S/C15H28O4.Ac/c1-3-11-12(14(17)10-13(11)16)8-6-4-5-7-9-15(18)19-2;/h11-14,16-17H,3-10H2,1-2H3;/t11-,12?,13+,14+;/m1./s1
InChIKeyIJNZHZGHZBCOFX-RMTDYDDFSA-N
MW499.39 g/mol
LogP2.27
Rot. Bonds8

About actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate

actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 59071395) has the molecular formula C15H28AcO4 and a molecular weight of 499.39 g/mol. Its IUPAC name is actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Nameactinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID59071395
Molecular FormulaC15H28AcO4
Molecular Weight499.39 g/mol
Exact Mass499.23
IUPAC Nameactinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](O)C[C@@H]1O.[Ac]
InChIInChI=1S/C15H28O4.Ac/c1-3-11-12(14(17)10-13(11)16)8-6-4-5-7-9-15(18)19-2;/h11-14,16-17H,3-10H2,1-2H3;/t11-,12?,13+,14+;/m1./s1
InChIKeyIJNZHZGHZBCOFX-RMTDYDDFSA-N
XLogP2.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate
CID 57314299
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 5-(2,3,4,5-tetramethylcyclopentyl)pentanoate
CID 59909521
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate (CID 59071395) is actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate is CC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](O)C[C@@H]1O.[Ac].
What is the InChIKey of actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is IJNZHZGHZBCOFX-RMTDYDDFSA-N. The full InChI is InChI=1S/C15H28O4.Ac/c1-3-11-12(14(17)10-13(11)16)8-6-4-5-7-9-15(18)19-2;/h11-14,16-17H,3-10H2,1-2H3;/t11-,12?,13+,14+;/m1./s1.
What are the key properties of actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate?
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 499.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 59071395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).