[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate

C33H65NO4 — CID 169320457

IUPAC[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCCCC(CC)CC)OC(=O)CCCCN(C)C
InChIInChI=1S/C33H65NO4/c1-6-9-10-11-12-13-14-15-16-17-21-26-32(35)37-29-31(25-20-18-19-24-30(7-2)8-3)38-33(36)27-22-23-28-34(4)5/h30-31H,6-29H2,1-5H3
InChIKeyHNSTWPPYSBGDRG-UHFFFAOYSA-N
MW539.89 g/mol
LogP9.26
Rot. Bonds28

About [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate

[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate (PubChem CID 169320457) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate.

Molecular Properties

Compound Name[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
PubChem CID169320457
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Name[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCCCC(CC)CC)OC(=O)CCCCN(C)C
InChIInChI=1S/C33H65NO4/c1-6-9-10-11-12-13-14-15-16-17-21-26-32(35)37-29-31(25-20-18-19-24-30(7-2)8-3)38-33(36)27-22-23-28-34(4)5/h30-31H,6-29H2,1-5H3
InChIKeyHNSTWPPYSBGDRG-UHFFFAOYSA-N
XLogP9.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 59.26
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]-8-ethyldecyl] pentadecanoate
CID 169320628
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate?
The IUPAC name of [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate (CID 169320457) is [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate.
What is the SMILES notation for [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate?
The canonical SMILES for [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CCCCCC(CC)CC)OC(=O)CCCCN(C)C.
What is the InChIKey of [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate?
The InChIKey is HNSTWPPYSBGDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-6-9-10-11-12-13-14-15-16-17-21-26-32(35)37-29-31(25-20-18-19-24-30(7-2)8-3)38-33(36)27-22-23-28-34(4)5/h30-31H,6-29H2,1-5H3.
What are the key properties of [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate?
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate has a molecular weight of 539.89 g/mol, XLogP of 9.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate is sourced from PubChem (CID 169320457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).