[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate

C59H107NO8 — CID 177137760

IUPAC[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
SMILESCCCCC(CCCC)CCC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(CCCC)CCCC)(C1)CC(COC(=O)CCC(CCCC)CCCC)(C3)C2
InChIInChI=1S/C59H107NO8/c1-9-17-24-49(25-18-10-2)31-34-53(62)66-46-57-38-37-56(45-65-52(61)30-23-39-60(15-7)16-8)40-58(42-57,47-67-54(63)35-32-50(26-19-11-3)27-20-12-4)44-59(41-56,43-57)48-68-55(64)36-33-51(28-21-13-5)29-22-14-6/h49-51H,9-48H2,1-8H3
InChIKeyUHYZPDDDGVWXMX-UHFFFAOYSA-N
MW958.50 g/mol
LogP15.33
Rot. Bonds41

About [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate

[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate (PubChem CID 177137760) has the molecular formula C59H107NO8 and a molecular weight of 958.50 g/mol. Its IUPAC name is [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate.

Molecular Properties

Compound Name[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
PubChem CID177137760
Molecular FormulaC59H107NO8
Molecular Weight958.50 g/mol
Exact Mass957.80
IUPAC Name[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
SMILESCCCCC(CCCC)CCC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(CCCC)CCCC)(C1)CC(COC(=O)CCC(CCCC)CCCC)(C3)C2
InChIInChI=1S/C59H107NO8/c1-9-17-24-49(25-18-10-2)31-34-53(62)66-46-57-38-37-56(45-65-52(61)30-23-39-60(15-7)16-8)40-58(42-57,47-67-54(63)35-32-50(26-19-11-3)27-20-12-4)44-59(41-56,43-57)48-68-55(64)36-33-51(28-21-13-5)29-22-14-6/h49-51H,9-48H2,1-8H3
InChIKeyUHYZPDDDGVWXMX-UHFFFAOYSA-N
XLogP15.33
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.50
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
CID 178033221
3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
CID 177137777
3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
CID 177137427
[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate
CID 178085132
[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate
CID 178033251
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
CID 177137498
1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium
CID 176948515
2-(diethylamino)ethyl pentanoate
CID 14795466
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate?
The IUPAC name of [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate (CID 177137760) is [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate.
What is the SMILES notation for [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate?
The canonical SMILES for [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate is CCCCC(CCCC)CCC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(CCCC)CCCC)(C1)CC(COC(=O)CCC(CCCC)CCCC)(C3)C2.
What is the InChIKey of [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate?
The InChIKey is UHYZPDDDGVWXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H107NO8/c1-9-17-24-49(25-18-10-2)31-34-53(62)66-46-57-38-37-56(45-65-52(61)30-23-39-60(15-7)16-8)40-58(42-57,47-67-54(63)35-32-50(26-19-11-3)27-20-12-4)44-59(41-56,43-57)48-68-55(64)36-33-51(28-21-13-5)29-22-14-6/h49-51H,9-48H2,1-8H3.
What are the key properties of [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate?
[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate has a molecular weight of 958.50 g/mol, XLogP of 15.33, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate is sourced from PubChem (CID 177137760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).