bis(1-hydroxybutyl) hexanedioate

C14H26O6 — CID 88811322

IUPACbis(1-hydroxybutyl) hexanedioate
SMILESCCCC(O)OC(=O)CCCCC(=O)OC(O)CCC
InChIInChI=1S/C14H26O6/c1-3-7-11(15)19-13(17)9-5-6-10-14(18)20-12(16)8-4-2/h11-12,15-16H,3-10H2,1-2H3
InChIKeyIGLOZPXNWHMOEB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.87
Rot. Bonds11

About bis(1-hydroxybutyl) hexanedioate

bis(1-hydroxybutyl) hexanedioate (PubChem CID 88811322) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is bis(1-hydroxybutyl) hexanedioate.

Molecular Properties

Compound Namebis(1-hydroxybutyl) hexanedioate
PubChem CID88811322
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namebis(1-hydroxybutyl) hexanedioate
SMILESCCCC(O)OC(=O)CCCCC(=O)OC(O)CCC
InChIInChI=1S/C14H26O6/c1-3-7-11(15)19-13(17)9-5-6-10-14(18)20-12(16)8-4-2/h11-12,15-16H,3-10H2,1-2H3
InChIKeyIGLOZPXNWHMOEB-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1-hydroxybutyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxybutyl tetradecanoate
CID 141075613
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
10-(1-hydroxybutoxy)-10-oxodecanoate
CID 18183031
1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 19805212
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl icosanoate
CID 155673375
1-hydroxypropyl pentanoate
CID 141059599
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
5-decanoyloxyoctan-4-yl decanoate
CID 140526612

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxybutyl) hexanedioate?
The IUPAC name of bis(1-hydroxybutyl) hexanedioate (CID 88811322) is bis(1-hydroxybutyl) hexanedioate.
What is the SMILES notation for bis(1-hydroxybutyl) hexanedioate?
The canonical SMILES for bis(1-hydroxybutyl) hexanedioate is CCCC(O)OC(=O)CCCCC(=O)OC(O)CCC.
What is the InChIKey of bis(1-hydroxybutyl) hexanedioate?
The InChIKey is IGLOZPXNWHMOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-3-7-11(15)19-13(17)9-5-6-10-14(18)20-12(16)8-4-2/h11-12,15-16H,3-10H2,1-2H3.
What are the key properties of bis(1-hydroxybutyl) hexanedioate?
bis(1-hydroxybutyl) hexanedioate has a molecular weight of 290.36 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxybutyl) hexanedioate is sourced from PubChem (CID 88811322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).