[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate

C43H84O5 — CID 171770923

IUPAC[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(CCCCOCCCC)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H84O5/c1-6-11-16-20-22-26-33-40(31-24-18-13-8-3)42(44)47-37-39(30-28-29-36-46-35-15-10-5)38-48-43(45)41(32-25-19-14-9-4)34-27-23-21-17-12-7-2/h39-41H,6-38H2,1-5H3
InChIKeyDKNWJNVTVRSRJH-UHFFFAOYSA-N
MW681.14 g/mol
LogP13.35
Rot. Bonds38

About [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate

[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate (PubChem CID 171770923) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate
PubChem CID171770923
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(CCCCOCCCC)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H84O5/c1-6-11-16-20-22-26-33-40(31-24-18-13-8-3)42(44)47-37-39(30-28-29-36-46-35-15-10-5)38-48-43(45)41(32-25-19-14-9-4)34-27-23-21-17-12-7-2/h39-41H,6-38H2,1-5H3
InChIKeyDKNWJNVTVRSRJH-UHFFFAOYSA-N
XLogP13.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
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
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
octyl 2-butyldocosanoate
CID 174740469
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate?
The IUPAC name of [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate (CID 171770923) is [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate?
The canonical SMILES for [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(CCCCOCCCC)COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate?
The InChIKey is DKNWJNVTVRSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84O5/c1-6-11-16-20-22-26-33-40(31-24-18-13-8-3)42(44)47-37-39(30-28-29-36-46-35-15-10-5)38-48-43(45)41(32-25-19-14-9-4)34-27-23-21-17-12-7-2/h39-41H,6-38H2,1-5H3.
What are the key properties of [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate?
[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate has a molecular weight of 681.14 g/mol, XLogP of 13.35, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate is sourced from PubChem (CID 171770923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).