4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid

C14H22O6S2 — CID 170171605

IUPAC4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCCCC1CCSS1)OC(=O)CCC(=O)O
InChIInChI=1S/C14H22O6S2/c1-10(20-14(18)7-6-12(15)16)19-13(17)5-3-2-4-11-8-9-21-22-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyCBWGXVLWHVKLMW-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.00
Rot. Bonds10

About 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid

4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid (PubChem CID 170171605) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
PubChem CID170171605
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCCCC1CCSS1)OC(=O)CCC(=O)O
InChIInChI=1S/C14H22O6S2/c1-10(20-14(18)7-6-12(15)16)19-13(17)5-3-2-4-11-8-9-21-22-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyCBWGXVLWHVKLMW-UHFFFAOYSA-N
XLogP3.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 129028519
4-(dithiolan-3-yl)butanoic acid
CID 20608098
3-O-[1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028520
3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028518
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
dipotassium;1-chloroethoxycarbonyl 2-propylpentanoate;5-[(3S)-dithiolan-3-yl]pentanoic acid;1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethoxycarbonyl 2-propylpentanoate;hydride;oxido formate
CID 159820917
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid (CID 170171605) is 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid is CC(OC(=O)CCCCC1CCSS1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is CBWGXVLWHVKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-10(20-14(18)7-6-12(15)16)19-13(17)5-3-2-4-11-8-9-21-22-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid?
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 170171605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).