2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate

C47H89NO5 — CID 176680681

IUPAC2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate
SMILESC=CCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC(=O)O/C=C(\CCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-52-46(50)36-27-21-29-38-48(40-31-41-49)39-30-22-28-37-47(51)53-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h5,43-44,49H,1,6-42H2,2-4H3/b45-43+
InChIKeyJFAQQFRNFLYZDX-SKKHQMBASA-N
MW748.23 g/mol
LogP13.60
Rot. Bonds42

About 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate

2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate (PubChem CID 176680681) has the molecular formula C47H89NO5 and a molecular weight of 748.23 g/mol. Its IUPAC name is 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate
PubChem CID176680681
Molecular FormulaC47H89NO5
Molecular Weight748.23 g/mol
Exact Mass747.67
IUPAC Name2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate
SMILESC=CCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC(=O)O/C=C(\CCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-52-46(50)36-27-21-29-38-48(40-31-41-49)39-30-22-28-37-47(51)53-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h5,43-44,49H,1,6-42H2,2-4H3/b45-43+
InChIKeyJFAQQFRNFLYZDX-SKKHQMBASA-N
XLogP13.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.23
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769

Frequently Asked Questions

What is the IUPAC name of 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate?
The IUPAC name of 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate (CID 176680681) is 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate?
The canonical SMILES for 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate is C=CCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC(=O)O/C=C(\CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate?
The InChIKey is JFAQQFRNFLYZDX-SKKHQMBASA-N. The full InChI is InChI=1S/C47H89NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-52-46(50)36-27-21-29-38-48(40-31-41-49)39-30-22-28-37-47(51)53-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h5,43-44,49H,1,6-42H2,2-4H3/b45-43+.
What are the key properties of 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate?
2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate has a molecular weight of 748.23 g/mol, XLogP of 13.60, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldec-9-enyl 6-[[6-[(E)-2-hexyldec-1-enoxy]-6-oxohexyl]-(3-hydroxypropyl)amino]hexanoate is sourced from PubChem (CID 176680681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).