2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate

C38H75NO4 — CID 169320595

IUPAC2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
SMILESCCCCCCCCCCCCC(COC(=O)CC(CCCCCCC)CCCCCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-16-17-18-19-22-25-30-36(43-37(40)31-26-27-32-39(4)5)34-42-38(41)33-35(28-23-20-13-10-7-2)29-24-21-14-11-8-3/h35-36H,6-34H2,1-5H3
InChIKeyGXROHJYJHYXPTB-UHFFFAOYSA-N
MW610.02 g/mol
LogP11.21
Rot. Bonds33

About 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate

2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate (PubChem CID 169320595) has the molecular formula C38H75NO4 and a molecular weight of 610.02 g/mol. Its IUPAC name is 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate.

Molecular Properties

Compound Name2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
PubChem CID169320595
Molecular FormulaC38H75NO4
Molecular Weight610.02 g/mol
Exact Mass609.57
IUPAC Name2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
SMILESCCCCCCCCCCCCC(COC(=O)CC(CCCCCCC)CCCCCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-16-17-18-19-22-25-30-36(43-37(40)31-26-27-32-39(4)5)34-42-38(41)33-35(28-23-20-13-10-7-2)29-24-21-14-11-8-3/h35-36H,6-34H2,1-5H3
InChIKeyGXROHJYJHYXPTB-UHFFFAOYSA-N
XLogP11.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 511.21
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-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
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-octyldecanoate
CID 169320474

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate?
The IUPAC name of 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate (CID 169320595) is 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate.
What is the SMILES notation for 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate?
The canonical SMILES for 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate is CCCCCCCCCCCCC(COC(=O)CC(CCCCCCC)CCCCCCC)OC(=O)CCCCN(C)C.
What is the InChIKey of 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate?
The InChIKey is GXROHJYJHYXPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO4/c1-6-9-12-15-16-17-18-19-22-25-30-36(43-37(40)31-26-27-32-39(4)5)34-42-38(41)33-35(28-23-20-13-10-7-2)29-24-21-14-11-8-3/h35-36H,6-34H2,1-5H3.
What are the key properties of 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate?
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate has a molecular weight of 610.02 g/mol, XLogP of 11.21, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate is sourced from PubChem (CID 169320595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).