3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate

C21H29ClO5S2 — CID 162665736

IUPAC3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C21H29ClO5S2/c1-21(2,27-17-10-8-16(22)9-11-17)20(24)26-14-5-13-25-19(23)7-4-3-6-18-12-15-28-29-18/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyOLSBTGGHTDNWCL-UHFFFAOYSA-N
MW461.05 g/mol
LogP5.69
Rot. Bonds12

About 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 162665736) has the molecular formula C21H29ClO5S2 and a molecular weight of 461.05 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
PubChem CID162665736
Molecular FormulaC21H29ClO5S2
Molecular Weight461.05 g/mol
Exact Mass460.11
IUPAC Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C21H29ClO5S2/c1-21(2,27-17-10-8-16(22)9-11-17)20(24)26-14-5-13-25-19(23)7-4-3-6-18-12-15-28-29-18/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyOLSBTGGHTDNWCL-UHFFFAOYSA-N
XLogP5.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
amino 10-(4-chlorophenoxy)-10-methyl-9-oxoundecanoate
CID 68536826
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 89122659
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate (CID 162665736) is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)CCCCC1CCSS1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is OLSBTGGHTDNWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO5S2/c1-21(2,27-17-10-8-16(22)9-11-17)20(24)26-14-5-13-25-19(23)7-4-3-6-18-12-15-28-29-18/h8-11,18H,3-7,12-15H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate?
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 461.05 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 162665736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).