2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

C40H75NO9 — CID 175636989

IUPAC2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C40H75NO9/c1-6-9-11-13-14-18-24-37(23-17-12-10-7-2)31-47-38(45)25-19-15-21-27-41(29-30-42)28-22-16-20-26-39(46)50-34-40(8-3,32-48-35(4)43)33-49-36(5)44/h37,42H,6-34H2,1-5H3
InChIKeySYUMVAFTSXJEPA-UHFFFAOYSA-N
MW714.04 g/mol
LogP8.35
Rot. Bonds35

About 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (PubChem CID 175636989) has the molecular formula C40H75NO9 and a molecular weight of 714.04 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
PubChem CID175636989
Molecular FormulaC40H75NO9
Molecular Weight714.04 g/mol
Exact Mass713.54
IUPAC Name2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C40H75NO9/c1-6-9-11-13-14-18-24-37(23-17-12-10-7-2)31-47-38(45)25-19-15-21-27-41(29-30-42)28-22-16-20-26-39(46)50-34-40(8-3,32-48-35(4)43)33-49-36(5)44/h37,42H,6-34H2,1-5H3
InChIKeySYUMVAFTSXJEPA-UHFFFAOYSA-N
XLogP8.35
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.04
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (CID 175636989) is 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CC)(COC(C)=O)COC(C)=O.
What is the InChIKey of 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is SYUMVAFTSXJEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO9/c1-6-9-11-13-14-18-24-37(23-17-12-10-7-2)31-47-38(45)25-19-15-21-27-41(29-30-42)28-22-16-20-26-39(46)50-34-40(8-3,32-48-35(4)43)33-49-36(5)44/h37,42H,6-34H2,1-5H3.
What are the key properties of 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 714.04 g/mol, XLogP of 8.35, 35 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 175636989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).