2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate

C35H69NO4 — CID 169320630

IUPAC2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
SMILESCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C35H69NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-28-33(40-35(38)30-26-27-31-36(3)4)32-39-34(37)29-25-23-21-14-12-10-8-6-2/h33H,5-32H2,1-4H3
InChIKeyPQWCYGYWWFOSEC-UHFFFAOYSA-N
MW567.94 g/mol
LogP10.19
Rot. Bonds31

About 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate

2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate (PubChem CID 169320630) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate.

Molecular Properties

Compound Name2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
PubChem CID169320630
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Name2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
SMILESCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C35H69NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-28-33(40-35(38)30-26-27-31-36(3)4)32-39-34(37)29-25-23-21-14-12-10-8-6-2/h33H,5-32H2,1-4H3
InChIKeyPQWCYGYWWFOSEC-UHFFFAOYSA-N
XLogP10.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 510.19
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]-8-ethyldecyl] tetradecanoate
CID 169320457
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446
2-[5-(dimethylamino)pentanoyloxy]tridecyl 3-pentyldodecanoate
CID 169320649
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-undecanoyloxyhexyl undecanoate
CID 71464932

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate?
The IUPAC name of 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate (CID 169320630) is 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate.
What is the SMILES notation for 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate?
The canonical SMILES for 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate is CCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCN(C)C.
What is the InChIKey of 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate?
The InChIKey is PQWCYGYWWFOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-28-33(40-35(38)30-26-27-31-36(3)4)32-39-34(37)29-25-23-21-14-12-10-8-6-2/h33H,5-32H2,1-4H3.
What are the key properties of 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate?
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate has a molecular weight of 567.94 g/mol, XLogP of 10.19, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate is sourced from PubChem (CID 169320630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).