[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate

C41H77NO7 — CID 176726443

IUPAC[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCC)OC(=O)CC1(O)CCN(C)CC1
InChIInChI=1S/C41H77NO7/c1-6-10-22-35(23-11-7-2)39(44)47-32-20-16-14-18-26-37(49-38(43)34-41(46)28-30-42(5)31-29-41)27-19-15-17-21-33-48-40(45)36(24-12-8-3)25-13-9-4/h35-37,46H,6-34H2,1-5H3
InChIKeyYWZQAKCLEUOWFL-UHFFFAOYSA-N
MW696.07 g/mol
LogP9.73
Rot. Bonds31

About [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate

[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate (PubChem CID 176726443) has the molecular formula C41H77NO7 and a molecular weight of 696.07 g/mol. Its IUPAC name is [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate.

Molecular Properties

Compound Name[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate
PubChem CID176726443
Molecular FormulaC41H77NO7
Molecular Weight696.07 g/mol
Exact Mass695.57
IUPAC Name[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCC)OC(=O)CC1(O)CCN(C)CC1
InChIInChI=1S/C41H77NO7/c1-6-10-22-35(23-11-7-2)39(44)47-32-20-16-14-18-26-37(49-38(43)34-41(46)28-30-42(5)31-29-41)27-19-15-17-21-33-48-40(45)36(24-12-8-3)25-13-9-4/h35-37,46H,6-34H2,1-5H3
InChIKeyYWZQAKCLEUOWFL-UHFFFAOYSA-N
XLogP9.73
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.07
LogP ≤ 59.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate
CID 123801690
octyl 2-butyldocosanoate
CID 174740469
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362

Frequently Asked Questions

What is the IUPAC name of [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate?
The IUPAC name of [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate (CID 176726443) is [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate.
What is the SMILES notation for [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate?
The canonical SMILES for [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate is CCCCC(CCCC)C(=O)OCCCCCCC(CCCCCCOC(=O)C(CCCC)CCCC)OC(=O)CC1(O)CCN(C)CC1.
What is the InChIKey of [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate?
The InChIKey is YWZQAKCLEUOWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77NO7/c1-6-10-22-35(23-11-7-2)39(44)47-32-20-16-14-18-26-37(49-38(43)34-41(46)28-30-42(5)31-29-41)27-19-15-17-21-33-48-40(45)36(24-12-8-3)25-13-9-4/h35-37,46H,6-34H2,1-5H3.
What are the key properties of [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate?
[13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate has a molecular weight of 696.07 g/mol, XLogP of 9.73, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-butylhexanoyloxy)-7-[2-(4-hydroxy-1-methylpiperidin-4-yl)acetyl]oxytridecyl] 2-butylhexanoate is sourced from PubChem (CID 176726443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).