bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate

C77H148O12 — CID 158265833

IUPACbis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
SMILESCC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C.CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/2C26H50O4.C25H48O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4;1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-24H2,1-2H3;3-23H2,1-2H3
InChIKeyGIKUYOGPJOJLQU-UHFFFAOYSA-N
MW1266.02 g/mol
LogP23.07
Rot. Bonds66

About bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate

bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate (PubChem CID 158265833) has the molecular formula C77H148O12 and a molecular weight of 1266.02 g/mol. Its IUPAC name is bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate.

Molecular Properties

Compound Namebis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
PubChem CID158265833
Molecular FormulaC77H148O12
Molecular Weight1266.02 g/mol
Exact Mass1265.10
IUPAC Namebis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
SMILESCC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C.CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/2C26H50O4.C25H48O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4;1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-24H2,1-2H3;3-23H2,1-2H3
InChIKeyGIKUYOGPJOJLQU-UHFFFAOYSA-N
XLogP23.07
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.02
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate?
The IUPAC name of bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate (CID 158265833) is bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate.
What is the SMILES notation for bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate?
The canonical SMILES for bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate is CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C.CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate?
The InChIKey is GIKUYOGPJOJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H50O4.C25H48O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4;1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-24H2,1-2H3;3-23H2,1-2H3.
What are the key properties of bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate?
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate has a molecular weight of 1266.02 g/mol, XLogP of 23.07, 66 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate is sourced from PubChem (CID 158265833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).