[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate

C51H97NO5 — CID 170276087

IUPAC[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate
SMILESCCCN(CCC)CCCCC(O)(CCCCCCOC(=O)CC1CCCCCCCCCCC1)CCCCCCOC(=O)CC1CCCCCCCCCCC1
InChIInChI=1S/C51H97NO5/c1-3-40-52(41-4-2)42-30-29-39-51(55,37-27-19-21-31-43-56-49(53)45-47-33-23-15-11-7-5-8-12-16-24-34-47)38-28-20-22-32-44-57-50(54)46-48-35-25-17-13-9-6-10-14-18-26-36-48/h47-48,55H,3-46H2,1-2H3
InChIKeyXHNRDLIIUMZIPB-UHFFFAOYSA-N
MW804.34 g/mol
LogP14.62
Rot. Bonds27

About [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate

[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate (PubChem CID 170276087) has the molecular formula C51H97NO5 and a molecular weight of 804.34 g/mol. Its IUPAC name is [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate.

Molecular Properties

Compound Name[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate
PubChem CID170276087
Molecular FormulaC51H97NO5
Molecular Weight804.34 g/mol
Exact Mass803.74
IUPAC Name[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate
SMILESCCCN(CCC)CCCCC(O)(CCCCCCOC(=O)CC1CCCCCCCCCCC1)CCCCCCOC(=O)CC1CCCCCCCCCCC1
InChIInChI=1S/C51H97NO5/c1-3-40-52(41-4-2)42-30-29-39-51(55,37-27-19-21-31-43-56-49(53)45-47-33-23-15-11-7-5-8-12-16-24-34-47)38-28-20-22-32-44-57-50(54)46-48-35-25-17-13-9-6-10-14-18-26-36-48/h47-48,55H,3-46H2,1-2H3
InChIKeyXHNRDLIIUMZIPB-UHFFFAOYSA-N
XLogP14.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.34
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
CID 170679957
[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
heptyl 2-(4-cyclohexylcyclohexyl)acetate
CID 140795418
10-cyclohexyl-N,N-dipropyldecan-1-amine;hydrochloride
CID 173360948
4-cycloheptylbutyl butanoate
CID 54174835
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
ethyl 2-[cyclohexylmethyl(propyl)amino]acetate
CID 61238525
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357

Frequently Asked Questions

What is the IUPAC name of [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate?
The IUPAC name of [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate (CID 170276087) is [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate.
What is the SMILES notation for [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate?
The canonical SMILES for [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate is CCCN(CCC)CCCCC(O)(CCCCCCOC(=O)CC1CCCCCCCCCCC1)CCCCCCOC(=O)CC1CCCCCCCCCCC1.
What is the InChIKey of [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate?
The InChIKey is XHNRDLIIUMZIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97NO5/c1-3-40-52(41-4-2)42-30-29-39-51(55,37-27-19-21-31-43-56-49(53)45-47-33-23-15-11-7-5-8-12-16-24-34-47)38-28-20-22-32-44-57-50(54)46-48-35-25-17-13-9-6-10-14-18-26-36-48/h47-48,55H,3-46H2,1-2H3.
What are the key properties of [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate?
[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate has a molecular weight of 804.34 g/mol, XLogP of 14.62, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate is sourced from PubChem (CID 170276087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).