2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate

C37H73NO4 — CID 169320446

IUPAC2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
SMILESCCCCCCCCCCCCCCC(COC(=O)CC(CCCCC)CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C37H73NO4/c1-6-9-12-13-14-15-16-17-18-19-20-24-29-35(42-36(39)30-25-21-26-31-38(4)5)33-41-37(40)32-34(27-22-10-7-2)28-23-11-8-3/h34-35H,6-33H2,1-5H3
InChIKeyXQTTWDLRVADFSG-UHFFFAOYSA-N
MW595.99 g/mol
LogP10.82
Rot. Bonds32

About 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate

2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate (PubChem CID 169320446) has the molecular formula C37H73NO4 and a molecular weight of 595.99 g/mol. Its IUPAC name is 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate.

Molecular Properties

Compound Name2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
PubChem CID169320446
Molecular FormulaC37H73NO4
Molecular Weight595.99 g/mol
Exact Mass595.55
IUPAC Name2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
SMILESCCCCCCCCCCCCCCC(COC(=O)CC(CCCCC)CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C37H73NO4/c1-6-9-12-13-14-15-16-17-18-19-20-24-29-35(42-36(39)30-25-21-26-31-38(4)5)33-41-37(40)32-34(27-22-10-7-2)28-23-11-8-3/h34-35H,6-33H2,1-5H3
InChIKeyXQTTWDLRVADFSG-UHFFFAOYSA-N
XLogP10.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 510.82
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-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate?
The IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate (CID 169320446) is 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate.
What is the SMILES notation for 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate?
The canonical SMILES for 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate is CCCCCCCCCCCCCCC(COC(=O)CC(CCCCC)CCCCC)OC(=O)CCCCCN(C)C.
What is the InChIKey of 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate?
The InChIKey is XQTTWDLRVADFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO4/c1-6-9-12-13-14-15-16-17-18-19-20-24-29-35(42-36(39)30-25-21-26-31-38(4)5)33-41-37(40)32-34(27-22-10-7-2)28-23-11-8-3/h34-35H,6-33H2,1-5H3.
What are the key properties of 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate?
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate has a molecular weight of 595.99 g/mol, XLogP of 10.82, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate is sourced from PubChem (CID 169320446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).