2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate

C15H29AsO7 — CID 173099943

IUPAC2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate
SMILESCC(C)CCC(C(=O)O)C([AsH2])C(=O)O[C@H](C)OC(=O)C(C)C.O
InChIInChI=1S/C15H27AsO6.H2O/c1-8(2)6-7-11(13(17)18)12(16)15(20)22-10(5)21-14(19)9(3)4;/h8-12H,6-7,16H2,1-5H3,(H,17,18);1H2/t10-,11?,12?;/m1./s1
InChIKeyGCEBAPCZZNRXIA-CVEKITNISA-N
MW396.31 g/mol
LogP0.81
Rot. Bonds9

About 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate

2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate (PubChem CID 173099943) has the molecular formula C15H29AsO7 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate.

Molecular Properties

Compound Name2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate
PubChem CID173099943
Molecular FormulaC15H29AsO7
Molecular Weight396.31 g/mol
Exact Mass396.11
IUPAC Name2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate
SMILESCC(C)CCC(C(=O)O)C([AsH2])C(=O)O[C@H](C)OC(=O)C(C)C.O
InChIInChI=1S/C15H27AsO6.H2O/c1-8(2)6-7-11(13(17)18)12(16)15(20)22-10(5)21-14(19)9(3)4;/h8-12H,6-7,16H2,1-5H3,(H,17,18);1H2/t10-,11?,12?;/m1./s1
InChIKeyGCEBAPCZZNRXIA-CVEKITNISA-N
XLogP0.81
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
5-methyl-2-propan-2-ylhexaneperoxoic acid
CID 175397623
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388

Frequently Asked Questions

What is the IUPAC name of 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate?
The IUPAC name of 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate (CID 173099943) is 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate.
What is the SMILES notation for 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate?
The canonical SMILES for 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate is CC(C)CCC(C(=O)O)C([AsH2])C(=O)O[C@H](C)OC(=O)C(C)C.O.
What is the InChIKey of 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate?
The InChIKey is GCEBAPCZZNRXIA-CVEKITNISA-N. The full InChI is InChI=1S/C15H27AsO6.H2O/c1-8(2)6-7-11(13(17)18)12(16)15(20)22-10(5)21-14(19)9(3)4;/h8-12H,6-7,16H2,1-5H3,(H,17,18);1H2/t10-,11?,12?;/m1./s1.
What are the key properties of 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate?
2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate has a molecular weight of 396.31 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate is sourced from PubChem (CID 173099943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).