dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten

C41H80NO5W- — CID 171073983

IUPACdec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten
SMILESCCCCCCCCC(O)CCCCCC.[CH2-]CCCC(O)CN(CCCCO)CCCCCC(=O)OCC#CCCCCCCC.[W]
InChIInChI=1S/C26H48NO4.C15H32O.W/c1-3-5-7-8-9-10-11-17-23-31-26(30)19-13-12-14-20-27(21-15-16-22-28)24-25(29)18-6-4-2;1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2;/h25,28-29H,2-10,12-16,18-24H2,1H3;15-16H,3-14H2,1-2H3;/q-1;;
InChIKeyRDNAYQJOYLEKHO-UHFFFAOYSA-N
MW850.93 g/mol
LogP9.96
Rot. Bonds33

About dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten

dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten (PubChem CID 171073983) has the molecular formula C41H80NO5W- and a molecular weight of 850.93 g/mol. Its IUPAC name is dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten.

Molecular Properties

Compound Namedec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten
PubChem CID171073983
Molecular FormulaC41H80NO5W-
Molecular Weight850.93 g/mol
Exact Mass850.56
IUPAC Namedec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten
SMILESCCCCCCCCC(O)CCCCCC.[CH2-]CCCC(O)CN(CCCCO)CCCCCC(=O)OCC#CCCCCCCC.[W]
InChIInChI=1S/C26H48NO4.C15H32O.W/c1-3-5-7-8-9-10-11-17-23-31-26(30)19-13-12-14-20-27(21-15-16-22-28)24-25(29)18-6-4-2;1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2;/h25,28-29H,2-10,12-16,18-24H2,1H3;15-16H,3-14H2,1-2H3;/q-1;;
InChIKeyRDNAYQJOYLEKHO-UHFFFAOYSA-N
XLogP9.96
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.93
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
CID 174325288
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 169281361
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
hex-2-ynyl octanoate
CID 175943917
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
CID 171564243
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
CID 171428804

Frequently Asked Questions

What is the IUPAC name of dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten?
The IUPAC name of dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten (CID 171073983) is dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten.
What is the SMILES notation for dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten?
The canonical SMILES for dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten is CCCCCCCCC(O)CCCCCC.[CH2-]CCCC(O)CN(CCCCO)CCCCCC(=O)OCC#CCCCCCCC.[W].
What is the InChIKey of dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten?
The InChIKey is RDNAYQJOYLEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO4.C15H32O.W/c1-3-5-7-8-9-10-11-17-23-31-26(30)19-13-12-14-20-27(21-15-16-22-28)24-25(29)18-6-4-2;1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2;/h25,28-29H,2-10,12-16,18-24H2,1H3;15-16H,3-14H2,1-2H3;/q-1;;.
What are the key properties of dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten?
dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten has a molecular weight of 850.93 g/mol, XLogP of 9.96, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten is sourced from PubChem (CID 171073983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).