bis(9-hydroxy-8-methoxynonyl) nonanedioate

C29H56O8 — CID 175114693

IUPACbis(9-hydroxy-8-methoxynonyl) nonanedioate
SMILESCOC(CO)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(CO)OC
InChIInChI=1S/C29H56O8/c1-34-26(24-30)18-12-6-4-10-16-22-36-28(32)20-14-8-3-9-15-21-29(33)37-23-17-11-5-7-13-19-27(25-31)35-2/h26-27,30-31H,3-25H2,1-2H3
InChIKeyGGIZLWANYYZJKS-UHFFFAOYSA-N
MW532.76 g/mol
LogP5.50
Rot. Bonds28

About bis(9-hydroxy-8-methoxynonyl) nonanedioate

bis(9-hydroxy-8-methoxynonyl) nonanedioate (PubChem CID 175114693) has the molecular formula C29H56O8 and a molecular weight of 532.76 g/mol. Its IUPAC name is bis(9-hydroxy-8-methoxynonyl) nonanedioate.

Molecular Properties

Compound Namebis(9-hydroxy-8-methoxynonyl) nonanedioate
PubChem CID175114693
Molecular FormulaC29H56O8
Molecular Weight532.76 g/mol
Exact Mass532.40
IUPAC Namebis(9-hydroxy-8-methoxynonyl) nonanedioate
SMILESCOC(CO)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(CO)OC
InChIInChI=1S/C29H56O8/c1-34-26(24-30)18-12-6-4-10-16-22-36-28(32)20-14-8-3-9-15-21-29(33)37-23-17-11-5-7-13-19-27(25-31)35-2/h26-27,30-31H,3-25H2,1-2H3
InChIKeyGGIZLWANYYZJKS-UHFFFAOYSA-N
XLogP5.50
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of bis(9-hydroxy-8-methoxynonyl) nonanedioate?
The IUPAC name of bis(9-hydroxy-8-methoxynonyl) nonanedioate (CID 175114693) is bis(9-hydroxy-8-methoxynonyl) nonanedioate.
What is the SMILES notation for bis(9-hydroxy-8-methoxynonyl) nonanedioate?
The canonical SMILES for bis(9-hydroxy-8-methoxynonyl) nonanedioate is COC(CO)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(CO)OC.
What is the InChIKey of bis(9-hydroxy-8-methoxynonyl) nonanedioate?
The InChIKey is GGIZLWANYYZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O8/c1-34-26(24-30)18-12-6-4-10-16-22-36-28(32)20-14-8-3-9-15-21-29(33)37-23-17-11-5-7-13-19-27(25-31)35-2/h26-27,30-31H,3-25H2,1-2H3.
What are the key properties of bis(9-hydroxy-8-methoxynonyl) nonanedioate?
bis(9-hydroxy-8-methoxynonyl) nonanedioate has a molecular weight of 532.76 g/mol, XLogP of 5.50, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-hydroxy-8-methoxynonyl) nonanedioate is sourced from PubChem (CID 175114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).