bis(7-hydroxyheptyl) icosanedioate

C34H66O6 — CID 91383667

IUPACbis(7-hydroxyheptyl) icosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCO)OCCCCCCCO
InChIInChI=1S/C34H66O6/c35-29-23-17-13-19-25-31-39-33(37)27-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-28-34(38)40-32-26-20-14-18-24-30-36/h35-36H,1-32H2
InChIKeyJWEXSIOZPCJPGJ-UHFFFAOYSA-N
MW570.90 g/mol
LogP8.98
Rot. Bonds33

About bis(7-hydroxyheptyl) icosanedioate

bis(7-hydroxyheptyl) icosanedioate (PubChem CID 91383667) has the molecular formula C34H66O6 and a molecular weight of 570.90 g/mol. Its IUPAC name is bis(7-hydroxyheptyl) icosanedioate.

Molecular Properties

Compound Namebis(7-hydroxyheptyl) icosanedioate
PubChem CID91383667
Molecular FormulaC34H66O6
Molecular Weight570.90 g/mol
Exact Mass570.49
IUPAC Namebis(7-hydroxyheptyl) icosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCO)OCCCCCCCO
InChIInChI=1S/C34H66O6/c35-29-23-17-13-19-25-31-39-33(37)27-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-28-34(38)40-32-26-20-14-18-24-30-36/h35-36H,1-32H2
InChIKeyJWEXSIOZPCJPGJ-UHFFFAOYSA-N
XLogP8.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 58.98
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(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
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
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
9-hydroxynonyl nonanoate
CID 171474972
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629

Frequently Asked Questions

What is the IUPAC name of bis(7-hydroxyheptyl) icosanedioate?
The IUPAC name of bis(7-hydroxyheptyl) icosanedioate (CID 91383667) is bis(7-hydroxyheptyl) icosanedioate.
What is the SMILES notation for bis(7-hydroxyheptyl) icosanedioate?
The canonical SMILES for bis(7-hydroxyheptyl) icosanedioate is O=C(CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCO)OCCCCCCCO.
What is the InChIKey of bis(7-hydroxyheptyl) icosanedioate?
The InChIKey is JWEXSIOZPCJPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O6/c35-29-23-17-13-19-25-31-39-33(37)27-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-28-34(38)40-32-26-20-14-18-24-30-36/h35-36H,1-32H2.
What are the key properties of bis(7-hydroxyheptyl) icosanedioate?
bis(7-hydroxyheptyl) icosanedioate has a molecular weight of 570.90 g/mol, XLogP of 8.98, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-hydroxyheptyl) icosanedioate is sourced from PubChem (CID 91383667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).