butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate

C14H24O4S2 — CID 91263443

IUPACbutanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate
SMILESCCCC(=O)OCOC(=O)CCCCC1(C)CCSS1
InChIInChI=1S/C14H24O4S2/c1-3-6-12(15)17-11-18-13(16)7-4-5-8-14(2)9-10-19-20-14/h3-11H2,1-2H3
InChIKeyVJVUIRRHFIUREN-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.93
Rot. Bonds9

About butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate

butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate (PubChem CID 91263443) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate.

Molecular Properties

Compound Namebutanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate
PubChem CID91263443
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Namebutanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate
SMILESCCCC(=O)OCOC(=O)CCCCC1(C)CCSS1
InChIInChI=1S/C14H24O4S2/c1-3-6-12(15)17-11-18-13(16)7-4-5-8-14(2)9-10-19-20-14/h3-11H2,1-2H3
InChIKeyVJVUIRRHFIUREN-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 90144021
propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 134386567
(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
CID 144753796
3-hex-5-enyl-3-methyldithiolane
CID 144540870
5-(3-decyldithiolan-3-yl)pentanoate
CID 18364377
bis(propanoyloxymethyl) heptanedioate
CID 90973893
ethyl hexanoate;nickel(2+)
CID 162067155
[11-[5-[(3R)-3-methyldithiolan-3-yl]pentanoylcarbamoyl]benzo[b][1]benzazepin-5-yl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
CID 121309972
4-butanoyloxybutyl heptanoate
CID 176849500
(2-hydroxyacetyl)oxymethyl pentanoate
CID 59942583
(1-octylcyclopropyl) octanoate
CID 21488075
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate?
The IUPAC name of butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate (CID 91263443) is butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate.
What is the SMILES notation for butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate?
The canonical SMILES for butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate is CCCC(=O)OCOC(=O)CCCCC1(C)CCSS1.
What is the InChIKey of butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate?
The InChIKey is VJVUIRRHFIUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-3-6-12(15)17-11-18-13(16)7-4-5-8-14(2)9-10-19-20-14/h3-11H2,1-2H3.
What are the key properties of butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate?
butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate has a molecular weight of 320.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate is sourced from PubChem (CID 91263443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).