bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate

C18H29IO10 — CID 59918247

IUPACbis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
SMILESCC(=O)OCC(O)COC(=O)C(C)CC(C)(CI)C(=O)OCC(O)COC(C)=O
InChIInChI=1S/C18H29IO10/c1-11(16(24)28-8-14(22)6-26-12(2)20)5-18(4,10-19)17(25)29-9-15(23)7-27-13(3)21/h11,14-15,22-23H,5-10H2,1-4H3
InChIKeyNYOHXSFMJCSFPR-UHFFFAOYSA-N
MW532.32 g/mol
LogP0.39
Rot. Bonds13

About bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate

bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate (PubChem CID 59918247) has the molecular formula C18H29IO10 and a molecular weight of 532.32 g/mol. Its IUPAC name is bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate.

Molecular Properties

Compound Namebis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
PubChem CID59918247
Molecular FormulaC18H29IO10
Molecular Weight532.32 g/mol
Exact Mass532.08
IUPAC Namebis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
SMILESCC(=O)OCC(O)COC(=O)C(C)CC(C)(CI)C(=O)OCC(O)COC(C)=O
InChIInChI=1S/C18H29IO10/c1-11(16(24)28-8-14(22)6-26-12(2)20)5-18(4,10-19)17(25)29-9-15(23)7-27-13(3)21/h11,14-15,22-23H,5-10H2,1-4H3
InChIKeyNYOHXSFMJCSFPR-UHFFFAOYSA-N
XLogP0.39
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
(3-butan-2-yloxy-2-hydroxypropyl) acetate
CID 134215732
copper;2,3-dihydroxypropyl acetate
CID 175414462
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
CID 59765929
2-hydroxypropyl acetate;mercury
CID 174858394
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
CID 14970641
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868
[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
CID 122405883

Frequently Asked Questions

What is the IUPAC name of bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate?
The IUPAC name of bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate (CID 59918247) is bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate.
What is the SMILES notation for bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate?
The canonical SMILES for bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate is CC(=O)OCC(O)COC(=O)C(C)CC(C)(CI)C(=O)OCC(O)COC(C)=O.
What is the InChIKey of bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate?
The InChIKey is NYOHXSFMJCSFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO10/c1-11(16(24)28-8-14(22)6-26-12(2)20)5-18(4,10-19)17(25)29-9-15(23)7-27-13(3)21/h11,14-15,22-23H,5-10H2,1-4H3.
What are the key properties of bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate?
bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate has a molecular weight of 532.32 g/mol, XLogP of 0.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate is sourced from PubChem (CID 59918247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).