dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate

C70H134O8 — CID 174658605

IUPACdihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(CCCC)C(=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C44H82O6.C26H52O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-32-37-41(45)49-42(46)38-34-30-31-36-40(35-9-6-3)44(48)50-43(47)39-33-29-27-25-23-21-19-17-15-13-11-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h40H,4-39H2,1-3H3;25H,4-24H2,1-3H3
InChIKeyIMQPIOIPHMIRMW-UHFFFAOYSA-N
MW1103.83 g/mol
LogP22.85
Rot. Bonds60

About dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate

dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate (PubChem CID 174658605) has the molecular formula C70H134O8 and a molecular weight of 1103.83 g/mol. Its IUPAC name is dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate.

Molecular Properties

Compound Namedihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
PubChem CID174658605
Molecular FormulaC70H134O8
Molecular Weight1103.83 g/mol
Exact Mass1103.01
IUPAC Namedihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(CCCC)C(=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C44H82O6.C26H52O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-32-37-41(45)49-42(46)38-34-30-31-36-40(35-9-6-3)44(48)50-43(47)39-33-29-27-25-23-21-19-17-15-13-11-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h40H,4-39H2,1-3H3;25H,4-24H2,1-3H3
InChIKeyIMQPIOIPHMIRMW-UHFFFAOYSA-N
XLogP22.85
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds60
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.83
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate?
The IUPAC name of dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate (CID 174658605) is dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate.
What is the SMILES notation for dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate?
The canonical SMILES for dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(CCCC)C(=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate?
The InChIKey is IMQPIOIPHMIRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O6.C26H52O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-32-37-41(45)49-42(46)38-34-30-31-36-40(35-9-6-3)44(48)50-43(47)39-33-29-27-25-23-21-19-17-15-13-11-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h40H,4-39H2,1-3H3;25H,4-24H2,1-3H3.
What are the key properties of dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate?
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate has a molecular weight of 1103.83 g/mol, XLogP of 22.85, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate is sourced from PubChem (CID 174658605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).