2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate

C42H79NO6S — CID 174325288

IUPAC2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCC#CCOC(=O)CCSCC(O)CN(CCCCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H79NO6S/c1-4-7-10-13-15-16-18-26-34-48-42(47)30-35-50-38-40(45)36-43(32-24-25-33-44)31-23-19-22-29-41(46)49-37-39(27-20-12-9-6-3)28-21-17-14-11-8-5-2/h39-40,44-45H,4-17,19-25,27-38H2,1-3H3
InChIKeyKNRBWXVAZFMYEA-UHFFFAOYSA-N
MW726.16 g/mol
LogP9.89
Rot. Bonds37

About 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate

2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate (PubChem CID 174325288) has the molecular formula C42H79NO6S and a molecular weight of 726.16 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
PubChem CID174325288
Molecular FormulaC42H79NO6S
Molecular Weight726.16 g/mol
Exact Mass725.56
IUPAC Name2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCC#CCOC(=O)CCSCC(O)CN(CCCCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H79NO6S/c1-4-7-10-13-15-16-18-26-34-48-42(47)30-35-50-38-40(45)36-43(32-24-25-33-44)31-23-19-22-29-41(46)49-37-39(27-20-12-9-6-3)28-21-17-14-11-8-5-2/h39-40,44-45H,4-17,19-25,27-38H2,1-3H3
InChIKeyKNRBWXVAZFMYEA-UHFFFAOYSA-N
XLogP9.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.16
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate with MolForge

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Related Compounds

3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten
CID 171073983
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
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 169281361
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate (CID 174325288) is 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate is CCCCCCCC#CCOC(=O)CCSCC(O)CN(CCCCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate?
The InChIKey is KNRBWXVAZFMYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79NO6S/c1-4-7-10-13-15-16-18-26-34-48-42(47)30-35-50-38-40(45)36-43(32-24-25-33-44)31-23-19-22-29-41(46)49-37-39(27-20-12-9-6-3)28-21-17-14-11-8-5-2/h39-40,44-45H,4-17,19-25,27-38H2,1-3H3.
What are the key properties of 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate?
2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate has a molecular weight of 726.16 g/mol, XLogP of 9.89, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 174325288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).