[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate

C64H118O13 — CID 122221266

IUPAC[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)OCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C
InChIInChI=1S/C64H118O13/c1-51(2)31-19-13-25-37-57(65)72-45-63(46-73-58(66)38-26-14-20-32-52(3)4,47-74-59(67)39-27-15-21-33-53(5)6)43-71-44-64(48-75-60(68)40-28-16-22-34-54(7)8,49-76-61(69)41-29-17-23-35-55(9)10)50-77-62(70)42-30-18-24-36-56(11)12/h51-56H,13-50H2,1-12H3
InChIKeyYFCBHBDVFNRPRQ-UHFFFAOYSA-N
MW1095.63 g/mol
LogP15.87
Rot. Bonds52

About [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate

[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate (PubChem CID 122221266) has the molecular formula C64H118O13 and a molecular weight of 1095.63 g/mol. Its IUPAC name is [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate.

Molecular Properties

Compound Name[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
PubChem CID122221266
Molecular FormulaC64H118O13
Molecular Weight1095.63 g/mol
Exact Mass1094.86
IUPAC Name[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)OCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C
InChIInChI=1S/C64H118O13/c1-51(2)31-19-13-25-37-57(65)72-45-63(46-73-58(66)38-26-14-20-32-52(3)4,47-74-59(67)39-27-15-21-33-53(5)6)43-71-44-64(48-75-60(68)40-28-16-22-34-54(7)8,49-76-61(69)41-29-17-23-35-55(9)10)50-77-62(70)42-30-18-24-36-56(11)12/h51-56H,13-50H2,1-12H3
InChIKeyYFCBHBDVFNRPRQ-UHFFFAOYSA-N
XLogP15.87
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.63
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate with MolForge

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Related Compounds

[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate?
The IUPAC name of [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate (CID 122221266) is [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate.
What is the SMILES notation for [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate?
The canonical SMILES for [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate is CC(C)CCCCCC(=O)OCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C.
What is the InChIKey of [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate?
The InChIKey is YFCBHBDVFNRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H118O13/c1-51(2)31-19-13-25-37-57(65)72-45-63(46-73-58(66)38-26-14-20-32-52(3)4,47-74-59(67)39-27-15-21-33-53(5)6)43-71-44-64(48-75-60(68)40-28-16-22-34-54(7)8,49-76-61(69)41-29-17-23-35-55(9)10)50-77-62(70)42-30-18-24-36-56(11)12/h51-56H,13-50H2,1-12H3.
What are the key properties of [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate?
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate has a molecular weight of 1095.63 g/mol, XLogP of 15.87, 52 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate is sourced from PubChem (CID 122221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).