undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate

C41H81NO5 — CID 166116653

IUPACundecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
SMILESCCCCCCCC(CCCCCCC)OCCCCC(CCCC(=O)OC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H81NO5/c1-7-11-15-17-21-27-37(28-22-18-16-12-8-2)45-36-24-23-31-39(47-41(44)34-26-35-42(5)6)32-25-33-40(43)46-38(29-19-13-9-3)30-20-14-10-4/h37-39H,7-36H2,1-6H3
InChIKeyBUIBXRYWJSVELX-UHFFFAOYSA-N
MW668.10 g/mol
LogP11.76
Rot. Bonds36

About undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate

undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate (PubChem CID 166116653) has the molecular formula C41H81NO5 and a molecular weight of 668.10 g/mol. Its IUPAC name is undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate.

Molecular Properties

Compound Nameundecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
PubChem CID166116653
Molecular FormulaC41H81NO5
Molecular Weight668.10 g/mol
Exact Mass667.61
IUPAC Nameundecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
SMILESCCCCCCCC(CCCCCCC)OCCCCC(CCCC(=O)OC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H81NO5/c1-7-11-15-17-21-27-37(28-22-18-16-12-8-2)45-36-24-23-31-39(47-41(44)34-26-35-42(5)6)32-25-33-40(43)46-38(29-19-13-9-3)30-20-14-10-4/h37-39H,7-36H2,1-6H3
InChIKeyBUIBXRYWJSVELX-UHFFFAOYSA-N
XLogP11.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847258
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288

Frequently Asked Questions

What is the IUPAC name of undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate?
The IUPAC name of undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate (CID 166116653) is undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate.
What is the SMILES notation for undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate?
The canonical SMILES for undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate is CCCCCCCC(CCCCCCC)OCCCCC(CCCC(=O)OC(CCCCC)CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate?
The InChIKey is BUIBXRYWJSVELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO5/c1-7-11-15-17-21-27-37(28-22-18-16-12-8-2)45-36-24-23-31-39(47-41(44)34-26-35-42(5)6)32-25-33-40(43)46-38(29-19-13-9-3)30-20-14-10-4/h37-39H,7-36H2,1-6H3.
What are the key properties of undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate?
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate has a molecular weight of 668.10 g/mol, XLogP of 11.76, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate is sourced from PubChem (CID 166116653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).