[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate

C44H84O6 — CID 123801690

IUPAC[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CCCC(C)C
InChIInChI=1S/C44H84O6/c1-7-11-15-21-31-39(29-13-9-3)43(46)48-36-25-19-17-23-33-41(50-42(45)35-27-28-38(5)6)34-24-18-20-26-37-49-44(47)40(30-14-10-4)32-22-16-12-8-2/h38-41H,7-37H2,1-6H3
InChIKeyPYQOAZOUAPJGSX-UHFFFAOYSA-N
MW709.15 g/mol
LogP13.27
Rot. Bonds37

About [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate

[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate (PubChem CID 123801690) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate.

Molecular Properties

Compound Name[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate
PubChem CID123801690
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Name[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CCCC(C)C
InChIInChI=1S/C44H84O6/c1-7-11-15-21-31-39(29-13-9-3)43(46)48-36-25-19-17-23-33-41(50-42(45)35-27-28-38(5)6)34-24-18-20-26-37-49-44(47)40(30-14-10-4)32-22-16-12-8-2/h38-41H,7-37H2,1-6H3
InChIKeyPYQOAZOUAPJGSX-UHFFFAOYSA-N
XLogP13.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate?
The IUPAC name of [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate (CID 123801690) is [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate.
What is the SMILES notation for [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate?
The canonical SMILES for [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CCCC(C)C.
What is the InChIKey of [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate?
The InChIKey is PYQOAZOUAPJGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O6/c1-7-11-15-21-31-39(29-13-9-3)43(46)48-36-25-19-17-23-33-41(50-42(45)35-27-28-38(5)6)34-24-18-20-26-37-49-44(47)40(30-14-10-4)32-22-16-12-8-2/h38-41H,7-37H2,1-6H3.
What are the key properties of [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate?
[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate has a molecular weight of 709.15 g/mol, XLogP of 13.27, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate is sourced from PubChem (CID 123801690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).