bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate

C14H26O8 — CID 123287429

IUPACbis(2-hydroxypentyl) 2,3-dihydroxybutanedioate
SMILESCCCC(O)COC(=O)C(O)C(O)C(=O)OCC(O)CCC
InChIInChI=1S/C14H26O8/c1-3-5-9(15)7-21-13(19)11(17)12(18)14(20)22-8-10(16)6-4-2/h9-12,15-18H,3-8H2,1-2H3
InChIKeyPIWZCJLUIXEJJV-UHFFFAOYSA-N
MW322.35 g/mol
LogP-0.88
Rot. Bonds11

About bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate

bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate (PubChem CID 123287429) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(2-hydroxypentyl) 2,3-dihydroxybutanedioate
PubChem CID123287429
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Namebis(2-hydroxypentyl) 2,3-dihydroxybutanedioate
SMILESCCCC(O)COC(=O)C(O)C(O)C(=O)OCC(O)CCC
InChIInChI=1S/C14H26O8/c1-3-5-9(15)7-21-13(19)11(17)12(18)14(20)22-8-10(16)6-4-2/h9-12,15-18H,3-8H2,1-2H3
InChIKeyPIWZCJLUIXEJJV-UHFFFAOYSA-N
XLogP-0.88
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
CID 91384466
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
2,3-dihydroxypropyl 2-ethylpentanoate
CID 58455240
2-hydroxyhexyl hydrogen carbonate
CID 87255598
1-ethoxypentan-2-ol
CID 21201051
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
CID 141044787
heptane-2,4-diol
CID 161420509
2-hydroxytridecyl acetate
CID 170716401

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate (CID 123287429) is bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate is CCCC(O)COC(=O)C(O)C(O)C(=O)OCC(O)CCC.
What is the InChIKey of bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate?
The InChIKey is PIWZCJLUIXEJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8/c1-3-5-9(15)7-21-13(19)11(17)12(18)14(20)22-8-10(16)6-4-2/h9-12,15-18H,3-8H2,1-2H3.
What are the key properties of bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate?
bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate has a molecular weight of 322.35 g/mol, XLogP of -0.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 123287429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).