methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate

C19H34O2S2 — CID 586423

IUPACmethyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate
SMILESCOC(=O)CCCCC1CCSC2(CC(C)CCC2C(C)C)S1
InChIInChI=1S/C19H34O2S2/c1-14(2)17-10-9-15(3)13-19(17)22-12-11-16(23-19)7-5-6-8-18(20)21-4/h14-17H,5-13H2,1-4H3
InChIKeyUJDIKHBYNJRNDE-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.75
Rot. Bonds6

About methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate

methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate (PubChem CID 586423) has the molecular formula C19H34O2S2 and a molecular weight of 358.61 g/mol. Its IUPAC name is methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate
PubChem CID586423
Molecular FormulaC19H34O2S2
Molecular Weight358.61 g/mol
Exact Mass358.20
IUPAC Namemethyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate
SMILESCOC(=O)CCCCC1CCSC2(CC(C)CCC2C(C)C)S1
InChIInChI=1S/C19H34O2S2/c1-14(2)17-10-9-15(3)13-19(17)22-12-11-16(23-19)7-5-6-8-18(20)21-4/h14-17H,5-13H2,1-4H3
InChIKeyUJDIKHBYNJRNDE-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate?
The IUPAC name of methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate (CID 586423) is methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate.
What is the SMILES notation for methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate?
The canonical SMILES for methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate is COC(=O)CCCCC1CCSC2(CC(C)CCC2C(C)C)S1.
What is the InChIKey of methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate?
The InChIKey is UJDIKHBYNJRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2S2/c1-14(2)17-10-9-15(3)13-19(17)22-12-11-16(23-19)7-5-6-8-18(20)21-4/h14-17H,5-13H2,1-4H3.
What are the key properties of methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate?
methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate has a molecular weight of 358.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecan-4-yl)pentanoate is sourced from PubChem (CID 586423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).