bis(4-hydroxybutyl) octanedioate

C16H30O6 — CID 58519863

IUPACbis(4-hydroxybutyl) octanedioate
SMILESO=C(CCCCCCC(=O)OCCCCO)OCCCCO
InChIInChI=1S/C16H30O6/c17-11-5-7-13-21-15(19)9-3-1-2-4-10-16(20)22-14-8-6-12-18/h17-18H,1-14H2
InChIKeyCXXNWGYFKDIQKZ-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.96
Rot. Bonds15

About bis(4-hydroxybutyl) octanedioate

bis(4-hydroxybutyl) octanedioate (PubChem CID 58519863) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(4-hydroxybutyl) octanedioate.

Molecular Properties

Compound Namebis(4-hydroxybutyl) octanedioate
PubChem CID58519863
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(4-hydroxybutyl) octanedioate
SMILESO=C(CCCCCCC(=O)OCCCCO)OCCCCO
InChIInChI=1S/C16H30O6/c17-11-5-7-13-21-15(19)9-3-1-2-4-10-16(20)22-14-8-6-12-18/h17-18H,1-14H2
InChIKeyCXXNWGYFKDIQKZ-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.96
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

bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
9-hydroxynonyl 8-bromooctanoate
CID 71420603
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxybutyl) octanedioate?
The IUPAC name of bis(4-hydroxybutyl) octanedioate (CID 58519863) is bis(4-hydroxybutyl) octanedioate.
What is the SMILES notation for bis(4-hydroxybutyl) octanedioate?
The canonical SMILES for bis(4-hydroxybutyl) octanedioate is O=C(CCCCCCC(=O)OCCCCO)OCCCCO.
What is the InChIKey of bis(4-hydroxybutyl) octanedioate?
The InChIKey is CXXNWGYFKDIQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c17-11-5-7-13-21-15(19)9-3-1-2-4-10-16(20)22-14-8-6-12-18/h17-18H,1-14H2.
What are the key properties of bis(4-hydroxybutyl) octanedioate?
bis(4-hydroxybutyl) octanedioate has a molecular weight of 318.41 g/mol, XLogP of 1.96, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybutyl) octanedioate is sourced from PubChem (CID 58519863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).