bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate

C51H100O5 — CID 169321403

IUPACbis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C51H100O5/c1-9-13-17-21-27-35-45(36-28-22-18-14-10-2)43-55-48(53)50(5,6)41-33-25-31-39-47(52)40-32-26-34-42-51(7,8)49(54)56-44-46(37-29-23-19-15-11-3)38-30-24-20-16-12-4/h45-47,52H,9-44H2,1-8H3
InChIKeyTYSZAGHZEJNNSY-UHFFFAOYSA-N
MW793.36 g/mol
LogP16.06
Rot. Bonds42

About bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate

bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 169321403) has the molecular formula C51H100O5 and a molecular weight of 793.36 g/mol. Its IUPAC name is bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namebis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
PubChem CID169321403
Molecular FormulaC51H100O5
Molecular Weight793.36 g/mol
Exact Mass792.76
IUPAC Namebis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C51H100O5/c1-9-13-17-21-27-35-45(36-28-22-18-14-10-2)43-55-48(53)50(5,6)41-33-25-31-39-47(52)40-32-26-34-42-51(7,8)49(54)56-44-46(37-29-23-19-15-11-3)38-30-24-20-16-12-4/h45-47,52H,9-44H2,1-8H3
InChIKeyTYSZAGHZEJNNSY-UHFFFAOYSA-N
XLogP16.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.36
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
bis[2-(dioctylamino)ethyl] 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321458
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate
CID 57084679
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
CID 170362259
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
CID 176756076
propyl 2,2-dimethylhexadecanoate
CID 57107993
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333

Frequently Asked Questions

What is the IUPAC name of bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate (CID 169321403) is bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate is CCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC.
What is the InChIKey of bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is TYSZAGHZEJNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100O5/c1-9-13-17-21-27-35-45(36-28-22-18-14-10-2)43-55-48(53)50(5,6)41-33-25-31-39-47(52)40-32-26-34-42-51(7,8)49(54)56-44-46(37-29-23-19-15-11-3)38-30-24-20-16-12-4/h45-47,52H,9-44H2,1-8H3.
What are the key properties of bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 793.36 g/mol, XLogP of 16.06, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 169321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).