bis(2-hydroxybutyl) hexanedioate

C14H26O6 — CID 54127903

IUPACbis(2-hydroxybutyl) hexanedioate
SMILESCCC(O)COC(=O)CCCCC(=O)OCC(O)CC
InChIInChI=1S/C14H26O6/c1-3-11(15)9-19-13(17)7-5-6-8-14(18)20-10-12(16)4-2/h11-12,15-16H,3-10H2,1-2H3
InChIKeyNSGOVFHSERVADD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.17
Rot. Bonds11

About bis(2-hydroxybutyl) hexanedioate

bis(2-hydroxybutyl) hexanedioate (PubChem CID 54127903) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is bis(2-hydroxybutyl) hexanedioate.

Molecular Properties

Compound Namebis(2-hydroxybutyl) hexanedioate
PubChem CID54127903
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namebis(2-hydroxybutyl) hexanedioate
SMILESCCC(O)COC(=O)CCCCC(=O)OCC(O)CC
InChIInChI=1S/C14H26O6/c1-3-11(15)9-19-13(17)7-5-6-8-14(18)20-10-12(16)4-2/h11-12,15-16H,3-10H2,1-2H3
InChIKeyNSGOVFHSERVADD-UHFFFAOYSA-N
XLogP1.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
bis(2-hydroxybutyl) propanedioate
CID 90337144

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybutyl) hexanedioate?
The IUPAC name of bis(2-hydroxybutyl) hexanedioate (CID 54127903) is bis(2-hydroxybutyl) hexanedioate.
What is the SMILES notation for bis(2-hydroxybutyl) hexanedioate?
The canonical SMILES for bis(2-hydroxybutyl) hexanedioate is CCC(O)COC(=O)CCCCC(=O)OCC(O)CC.
What is the InChIKey of bis(2-hydroxybutyl) hexanedioate?
The InChIKey is NSGOVFHSERVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-3-11(15)9-19-13(17)7-5-6-8-14(18)20-10-12(16)4-2/h11-12,15-16H,3-10H2,1-2H3.
What are the key properties of bis(2-hydroxybutyl) hexanedioate?
bis(2-hydroxybutyl) hexanedioate has a molecular weight of 290.36 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybutyl) hexanedioate is sourced from PubChem (CID 54127903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).