bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate

C20H38O8 — CID 123300203

IUPACbis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate
SMILESCCC(CO)CC(CC)OC(=O)C(O)C(O)C(=O)OC(CC)CC(CC)CO
InChIInChI=1S/C20H38O8/c1-5-13(11-21)9-15(7-3)27-19(25)17(23)18(24)20(26)28-16(8-4)10-14(6-2)12-22/h13-18,21-24H,5-12H2,1-4H3
InChIKeyLOAGDKGBLNOREM-UHFFFAOYSA-N
MW406.52 g/mol
LogP1.17
Rot. Bonds15

About bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate

bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate (PubChem CID 123300203) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate
PubChem CID123300203
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Namebis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate
SMILESCCC(CO)CC(CC)OC(=O)C(O)C(O)C(=O)OC(CC)CC(CC)CO
InChIInChI=1S/C20H38O8/c1-5-13(11-21)9-15(7-3)27-19(25)17(23)18(24)20(26)28-16(8-4)10-14(6-2)12-22/h13-18,21-24H,5-12H2,1-4H3
InChIKeyLOAGDKGBLNOREM-UHFFFAOYSA-N
XLogP1.17
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-amino-3-ethylbutane-1,4-diol
CID 22444229
4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91296645
(2R,4R)-2-ethyl-4-(2-hydroxybutoxy)hexan-1-ol
CID 11543074
4-amino-2-ethylhexan-1-ol
CID 148917024
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
2-ethylbutan-1-ol;4-methylpentan-2-ol
CID 18702116
[2-[(2R)-2-hydroxypropanoyl]oxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl] (2S)-2-hydroxypropanoate
CID 76972802
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
2,4-diethylpentane-1,5-diol;bis(pentanoic acid)
CID 175160566
[2-hydroxy-4-(hydroxymethyl)hexyl]-trimethylazanium
CID 173162360

Frequently Asked Questions

What is the IUPAC name of bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate (CID 123300203) is bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate is CCC(CO)CC(CC)OC(=O)C(O)C(O)C(=O)OC(CC)CC(CC)CO.
What is the InChIKey of bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate?
The InChIKey is LOAGDKGBLNOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8/c1-5-13(11-21)9-15(7-3)27-19(25)17(23)18(24)20(26)28-16(8-4)10-14(6-2)12-22/h13-18,21-24H,5-12H2,1-4H3.
What are the key properties of bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate?
bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate has a molecular weight of 406.52 g/mol, XLogP of 1.17, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 123300203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).