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

C39H67ClK2O15S4 — CID 159820917

IUPACdipotassium;1-chloroethoxycarbonyl 2-propylpentanoate;5-[(3S)-dithiolan-3-yl]pentanoic acid;1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethoxycarbonyl 2-propylpentanoate;hydride;oxido formate
SMILESCCCC(CCC)C(=O)OC(=O)OC(C)Cl.CCCC(CCC)C(=O)OC(=O)OC(C)OC(=O)CCCC[C@H]1CCSS1.O=C(O)CCCC[C@H]1CCSS1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H32O6S2.C11H19ClO4.C8H14O2S2.CH2O3.2K.H/c1-4-8-15(9-5-2)18(21)25-19(22)24-14(3)23-17(20)11-7-6-10-16-12-13-26-27-16;1-4-6-9(7-5-2)10(13)16-11(14)15-8(3)12;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h14-16H,4-13H2,1-3H3;8-9H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t14?,16-;;7-;;;;/m0.0..../s1
InChIKeyLKGZYZDTXBBDGG-IWVJQWDZSA-M
MW1017.87 g/mol
LogP4.29
Rot. Bonds24

About 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

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 (PubChem CID 159820917) has the molecular formula C39H67ClK2O15S4 and a molecular weight of 1017.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;1-chloroethoxycarbonyl 2-propylpentanoate;5-[(3S)-dithiolan-3-yl]pentanoic acid;1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethoxycarbonyl 2-propylpentanoate;hydride;oxido formate
PubChem CID159820917
Molecular FormulaC39H67ClK2O15S4
Molecular Weight1017.87 g/mol
Exact Mass1016.23
IUPAC Namedipotassium;1-chloroethoxycarbonyl 2-propylpentanoate;5-[(3S)-dithiolan-3-yl]pentanoic acid;1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethoxycarbonyl 2-propylpentanoate;hydride;oxido formate
SMILESCCCC(CCC)C(=O)OC(=O)OC(C)Cl.CCCC(CCC)C(=O)OC(=O)OC(C)OC(=O)CCCC[C@H]1CCSS1.O=C(O)CCCC[C@H]1CCSS1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H32O6S2.C11H19ClO4.C8H14O2S2.CH2O3.2K.H/c1-4-8-15(9-5-2)18(21)25-19(22)24-14(3)23-17(20)11-7-6-10-16-12-13-26-27-16;1-4-6-9(7-5-2)10(13)16-11(14)15-8(3)12;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h14-16H,4-13H2,1-3H3;8-9H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t14?,16-;;7-;;;;/m0.0..../s1
InChIKeyLKGZYZDTXBBDGG-IWVJQWDZSA-M
XLogP4.29
TPSA218.16 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 129028519
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane
CID 159335021
methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7963151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)C(=O)OC(=O)OC(C)Cl.CCCC(CCC)C(=O)OC(=O)OC(C)OC(=O)CCCC[C@H]1CCSS1.O=C(O)CCCC[C@H]1CCSS1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is LKGZYZDTXBBDGG-IWVJQWDZSA-M. The full InChI is InChI=1S/C19H32O6S2.C11H19ClO4.C8H14O2S2.CH2O3.2K.H/c1-4-8-15(9-5-2)18(21)25-19(22)24-14(3)23-17(20)11-7-6-10-16-12-13-26-27-16;1-4-6-9(7-5-2)10(13)16-11(14)15-8(3)12;9-8(10)4-2-1-3-7-5-6-11-12-7;2-1-4-3;;;/h14-16H,4-13H2,1-3H3;8-9H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t14?,16-;;7-;;;;/m0.0..../s1.
What are the key properties of 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?
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 has a molecular weight of 1017.87 g/mol, XLogP of 4.29, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159820917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).