decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate

C41H79NO6 — CID 170615576

IUPACdecyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(CC)(CCCCN(CCCO)CCCCCCOC(C)=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C41H79NO6/c1-5-8-10-12-14-16-17-19-23-30-39(45)41(7-3,40(46)48-37-28-21-18-15-13-11-9-6-2)31-24-26-33-42(34-29-35-43)32-25-20-22-27-36-47-38(4)44/h43H,5-37H2,1-4H3
InChIKeyHECKQYKYSNAQLY-UHFFFAOYSA-N
MW682.08 g/mol
LogP10.53
Rot. Bonds37

About decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate

decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate (PubChem CID 170615576) has the molecular formula C41H79NO6 and a molecular weight of 682.08 g/mol. Its IUPAC name is decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate.

Molecular Properties

Compound Namedecyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate
PubChem CID170615576
Molecular FormulaC41H79NO6
Molecular Weight682.08 g/mol
Exact Mass681.59
IUPAC Namedecyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(CC)(CCCCN(CCCO)CCCCCCOC(C)=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C41H79NO6/c1-5-8-10-12-14-16-17-19-23-30-39(45)41(7-3,40(46)48-37-28-21-18-15-13-11-9-6-2)31-24-26-33-42(34-29-35-43)32-25-20-22-27-36-47-38(4)44/h43H,5-37H2,1-4H3
InChIKeyHECKQYKYSNAQLY-UHFFFAOYSA-N
XLogP10.53
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.08
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
CID 170431276
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
2-[dodecyl(2-hydroxyethyl)amino]ethyl acetate
CID 138394684
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
dodecan-1-ol;pentyl acetate
CID 174729333
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769

Frequently Asked Questions

What is the IUPAC name of decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate?
The IUPAC name of decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate (CID 170615576) is decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate.
What is the SMILES notation for decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate?
The canonical SMILES for decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate is CCCCCCCCCCCC(=O)C(CC)(CCCCN(CCCO)CCCCCCOC(C)=O)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate?
The InChIKey is HECKQYKYSNAQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO6/c1-5-8-10-12-14-16-17-19-23-30-39(45)41(7-3,40(46)48-37-28-21-18-15-13-11-9-6-2)31-24-26-33-42(34-29-35-43)32-25-20-22-27-36-47-38(4)44/h43H,5-37H2,1-4H3.
What are the key properties of decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate?
decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate has a molecular weight of 682.08 g/mol, XLogP of 10.53, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[4-[6-acetyloxyhexyl(3-hydroxypropyl)amino]butyl]-2-ethyl-3-oxotetradecanoate is sourced from PubChem (CID 170615576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).