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

C48H87NO6 — CID 177137636

IUPAC[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C48H87NO6/c1-7-13-17-22-40(23-18-14-8-2)30-44(51)54-38-47-28-27-46(37-53-43(50)26-21-29-49(11-5)12-6)32-42(33-47)34-48(35-46,36-47)39-55-45(52)31-41(24-19-15-9-3)25-20-16-10-4/h40-42H,7-39H2,1-6H3
InChIKeyMYJQNJGUBDKBMQ-UHFFFAOYSA-N
MW774.22 g/mol
LogP12.42
Rot. Bonds32

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

[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate (PubChem CID 177137636) has the molecular formula C48H87NO6 and a molecular weight of 774.22 g/mol. Its IUPAC name is [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate.

Molecular Properties

Compound Name[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
PubChem CID177137636
Molecular FormulaC48H87NO6
Molecular Weight774.22 g/mol
Exact Mass773.65
IUPAC Name[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C48H87NO6/c1-7-13-17-22-40(23-18-14-8-2)30-44(51)54-38-47-28-27-46(37-53-43(50)26-21-29-49(11-5)12-6)32-42(33-47)34-48(35-46,36-47)39-55-45(52)31-41(24-19-15-9-3)25-20-16-10-4/h40-42H,7-39H2,1-6H3
InChIKeyMYJQNJGUBDKBMQ-UHFFFAOYSA-N
XLogP12.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.22
LogP ≤ 512.42
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'}

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Related Compounds

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
[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-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
CID 177137710
2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate
CID 177137480
[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
CID 178033221
[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
CID 177137498
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
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

Frequently Asked Questions

What is the IUPAC name of [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate?
The IUPAC name of [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate (CID 177137636) is [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate.
What is the SMILES notation for [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate?
The canonical SMILES for [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCC12CCC3(COC(=O)CCCN(CC)CC)CC(C1)CC(COC(=O)CC(CCCCC)CCCCC)(C3)C2.
What is the InChIKey of [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate?
The InChIKey is MYJQNJGUBDKBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87NO6/c1-7-13-17-22-40(23-18-14-8-2)30-44(51)54-38-47-28-27-46(37-53-43(50)26-21-29-49(11-5)12-6)32-42(33-47)34-48(35-46,36-47)39-55-45(52)31-41(24-19-15-9-3)25-20-16-10-4/h40-42H,7-39H2,1-6H3.
What are the key properties of [6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate?
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate has a molecular weight of 774.22 g/mol, XLogP of 12.42, 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-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate is sourced from PubChem (CID 177137636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).