[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate

C62H113NO6 — CID 177137498

IUPAC[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CC(=O)OCC12CC3C1C1C3(COC(=O)CCCN(CC)CC)C(C)C12COC(=O)CC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C62H113NO6/c1-8-14-18-22-26-30-34-39-52(40-35-31-27-23-19-15-9-2)45-56(65)67-48-60-47-54-58(60)59-61(54,49-68-55(64)43-38-44-63(12-5)13-6)51(7)62(59,60)50-69-57(66)46-53(41-36-32-28-24-20-16-10-3)42-37-33-29-25-21-17-11-4/h51-54,58-59H,8-50H2,1-7H3
InChIKeyXDSBVMKRGJFHOE-UHFFFAOYSA-N
MW968.59 g/mol
LogP17.20
Rot. Bonds48

About [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate

[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate (PubChem CID 177137498) has the molecular formula C62H113NO6 and a molecular weight of 968.59 g/mol. Its IUPAC name is [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate.

Molecular Properties

Compound Name[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
PubChem CID177137498
Molecular FormulaC62H113NO6
Molecular Weight968.59 g/mol
Exact Mass967.86
IUPAC Name[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CC(=O)OCC12CC3C1C1C3(COC(=O)CCCN(CC)CC)C(C)C12COC(=O)CC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C62H113NO6/c1-8-14-18-22-26-30-34-39-52(40-35-31-27-23-19-15-9-2)45-56(65)67-48-60-47-54-58(60)59-61(54,49-68-55(64)43-38-44-63(12-5)13-6)51(7)62(59,60)50-69-57(66)46-53(41-36-32-28-24-20-16-10-3)42-37-33-29-25-21-17-11-4/h51-54,58-59H,8-50H2,1-7H3
InChIKeyXDSBVMKRGJFHOE-UHFFFAOYSA-N
XLogP17.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.59
LogP ≤ 517.20
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

[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
CID 177137427
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
CID 177137760
[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-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate
CID 176756951
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
bis(3-pentyloctyl) 10-[2-(diethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[2-[ethyl(methyl)amino]ethyl]nonadecanedioate;bis(3-pentyloctyl) 9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(2-pyrrolidin-1-ylethoxy)ethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(3-pyrrolidin-1-ylpropoxy)ethyl]heptadecanedioate
CID 165058108

Frequently Asked Questions

What is the IUPAC name of [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate?
The IUPAC name of [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate (CID 177137498) is [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate.
What is the SMILES notation for [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate?
The canonical SMILES for [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate is CCCCCCCCCC(CCCCCCCCC)CC(=O)OCC12CC3C1C1C3(COC(=O)CCCN(CC)CC)C(C)C12COC(=O)CC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate?
The InChIKey is XDSBVMKRGJFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H113NO6/c1-8-14-18-22-26-30-34-39-52(40-35-31-27-23-19-15-9-2)45-56(65)67-48-60-47-54-58(60)59-61(54,49-68-55(64)43-38-44-63(12-5)13-6)51(7)62(59,60)50-69-57(66)46-53(41-36-32-28-24-20-16-10-3)42-37-33-29-25-21-17-11-4/h51-54,58-59H,8-50H2,1-7H3.
What are the key properties of [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate?
[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate has a molecular weight of 968.59 g/mol, XLogP of 17.20, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate is sourced from PubChem (CID 177137498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).