[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate

C43H85NO5 — CID 170679957

IUPAC[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCC)CCCC)CCCCN(CCC)CCC
InChIInChI=1S/C43H85NO5/c1-7-13-27-39(28-14-8-2)41(45)48-37-25-19-17-21-31-43(47,33-23-24-36-44(34-11-5)35-12-6)32-22-18-20-26-38-49-42(46)40(29-15-9-3)30-16-10-4/h39-40,47H,7-38H2,1-6H3
InChIKeyJHDQTLDALQETBX-UHFFFAOYSA-N
MW696.15 g/mol
LogP11.99
Rot. Bonds37

About [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate

[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate (PubChem CID 170679957) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate.

Molecular Properties

Compound Name[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
PubChem CID170679957
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCC)CCCC)CCCCN(CCC)CCC
InChIInChI=1S/C43H85NO5/c1-7-13-27-39(28-14-8-2)41(45)48-37-25-19-17-21-31-43(47,33-23-24-36-44(34-11-5)35-12-6)32-22-18-20-26-38-49-42(46)40(29-15-9-3)30-16-10-4/h39-40,47H,7-38H2,1-6H3
InChIKeyJHDQTLDALQETBX-UHFFFAOYSA-N
XLogP11.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate with MolForge

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Related Compounds

[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
CID 170161963
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
CID 164814048
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
CID 155719772
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856

Frequently Asked Questions

What is the IUPAC name of [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate?
The IUPAC name of [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate (CID 170679957) is [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate.
What is the SMILES notation for [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate?
The canonical SMILES for [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate is CCCCC(CCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCC)CCCC)CCCCN(CCC)CCC.
What is the InChIKey of [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate?
The InChIKey is JHDQTLDALQETBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-7-13-27-39(28-14-8-2)41(45)48-37-25-19-17-21-31-43(47,33-23-24-36-44(34-11-5)35-12-6)32-22-18-20-26-38-49-42(46)40(29-15-9-3)30-16-10-4/h39-40,47H,7-38H2,1-6H3.
What are the key properties of [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate?
[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate has a molecular weight of 696.15 g/mol, XLogP of 11.99, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate is sourced from PubChem (CID 170679957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).