tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)

C136H300O12 — CID 160546445

IUPACtris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
SMILESC.C.C.C.C.C.C.C.C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC
InChIInChI=1S/4C14H30.2C13H28.2C12H26.3C7H12O4.9CH4/c4*1-4-5-6-7-8-9-10-11-12-13-14(2)3;2*1-4-5-6-7-8-9-10-11-12-13(2)3;2*1-4-5-6-7-8-9-10-11-12(2)3;3*1-3-11-7(9)5-4-6(8)10-2;;;;;;;;;/h4*14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;3*3-5H2,1-2H3;9*1H4
InChIKeyQXMMBDPDISIHCU-UHFFFAOYSA-N
MW2127.88 g/mol
LogP49.40
Rot. Bonds86

About tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)

tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane) (PubChem CID 160546445) has the molecular formula C136H300O12 and a molecular weight of 2127.88 g/mol. Its IUPAC name is tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane).

Molecular Properties

Compound Nametris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
PubChem CID160546445
Molecular FormulaC136H300O12
Molecular Weight2127.88 g/mol
Exact Mass2126.29
IUPAC Nametris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
SMILESC.C.C.C.C.C.C.C.C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC
InChIInChI=1S/4C14H30.2C13H28.2C12H26.3C7H12O4.9CH4/c4*1-4-5-6-7-8-9-10-11-12-13-14(2)3;2*1-4-5-6-7-8-9-10-11-12-13(2)3;2*1-4-5-6-7-8-9-10-11-12(2)3;3*1-3-11-7(9)5-4-6(8)10-2;;;;;;;;;/h4*14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;3*3-5H2,1-2H3;9*1H4
InChIKeyQXMMBDPDISIHCU-UHFFFAOYSA-N
XLogP49.40
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds86
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.88
LogP ≤ 549.40
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

ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
methyl 21-methyldocosanoate
CID 14178788
4-O-ethyl 1-O-methyl butanedioate
CID 522068
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
ethyl 9,10-dimethylhexadecanoate
CID 71392798
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142

Frequently Asked Questions

What is the IUPAC name of tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)?
The IUPAC name of tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane) (CID 160546445) is tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane).
What is the SMILES notation for tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)?
The canonical SMILES for tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane) is C.C.C.C.C.C.C.C.C.CCCCCCCCCC(C)C.CCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCCCCCCCCCCC(C)C.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC.CCOC(=O)CCC(=O)OC.
What is the InChIKey of tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)?
The InChIKey is QXMMBDPDISIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H30.2C13H28.2C12H26.3C7H12O4.9CH4/c4*1-4-5-6-7-8-9-10-11-12-13-14(2)3;2*1-4-5-6-7-8-9-10-11-12-13(2)3;2*1-4-5-6-7-8-9-10-11-12(2)3;3*1-3-11-7(9)5-4-6(8)10-2;;;;;;;;;/h4*14H,4-13H2,1-3H3;2*13H,4-12H2,1-3H3;2*12H,4-11H2,1-3H3;3*3-5H2,1-2H3;9*1H4.
What are the key properties of tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)?
tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane) has a molecular weight of 2127.88 g/mol, XLogP of 49.40, 86 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane) is sourced from PubChem (CID 160546445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).