[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate

C48H85F2NO6 — CID 178085132

IUPAC[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate
SMILESCCCCCC(F)(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(F)(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C48H85F2NO6/c1-7-13-17-23-47(49,24-18-14-8-2)33-42(53)56-38-45-28-27-44(37-55-41(52)22-21-29-51(11-5)12-6)30-40(31-45)32-46(35-44,36-45)39-57-43(54)34-48(50,25-19-15-9-3)26-20-16-10-4/h40H,7-39H2,1-6H3
InChIKeyCYYHSVDXCZPIRX-UHFFFAOYSA-N
MW810.20 g/mol
LogP12.60
Rot. Bonds32

About [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate

[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate (PubChem CID 178085132) has the molecular formula C48H85F2NO6 and a molecular weight of 810.20 g/mol. Its IUPAC name is [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate.

Molecular Properties

Compound Name[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate
PubChem CID178085132
Molecular FormulaC48H85F2NO6
Molecular Weight810.20 g/mol
Exact Mass809.63
IUPAC Name[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate
SMILESCCCCCC(F)(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(F)(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C48H85F2NO6/c1-7-13-17-23-47(49,24-18-14-8-2)33-42(53)56-38-45-28-27-44(37-55-41(52)22-21-29-51(11-5)12-6)30-40(31-45)32-46(35-44,36-45)39-57-43(54)34-48(50,25-19-15-9-3)26-20-16-10-4/h40H,7-39H2,1-6H3
InChIKeyCYYHSVDXCZPIRX-UHFFFAOYSA-N
XLogP12.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.20
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate with MolForge

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Related Compounds

[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
CID 177137760
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
[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
CID 178033221
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
[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
3-(diethylamino)propyl octadecanoate
CID 139896219
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
2-(diethylamino)ethyl pentanoate
CID 14795466
5-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-[2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)acetyl]oxypropyl] 1-O-octyl pentanedioate
CID 168955577

Frequently Asked Questions

What is the IUPAC name of [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate?
The IUPAC name of [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) is [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate.
What is the SMILES notation for [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate?
The canonical SMILES for [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate is CCCCCC(F)(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(F)(CCCCC)CCCCC)(C3)C2.
What is the InChIKey of [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate?
The InChIKey is CYYHSVDXCZPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H85F2NO6/c1-7-13-17-23-47(49,24-18-14-8-2)33-42(53)56-38-45-28-27-44(37-55-41(52)22-21-29-51(11-5)12-6)30-40(31-45)32-46(35-44,36-45)39-57-43(54)34-48(50,25-19-15-9-3)26-20-16-10-4/h40H,7-39H2,1-6H3.
What are the key properties of [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate?
[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate has a molecular weight of 810.20 g/mol, XLogP of 12.60, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate is sourced from PubChem (CID 178085132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).