12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate

C46H88N2O4 — CID 140930223

IUPAC12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCCCCCCCN(CCCCCCCCCCOC(=O)CC(C)CCC=C(C)C)CCN(C)C
InChIInChI=1S/C46H88N2O4/c1-41(2)29-27-31-43(5)39-45(49)51-37-25-21-17-13-10-9-11-15-19-23-33-48(36-35-47(7)8)34-24-20-16-12-14-18-22-26-38-52-46(50)40-44(6)32-28-30-42(3)4/h29-30,43-44H,9-28,31-40H2,1-8H3
InChIKeyHJDHGJQAXFTOMV-UHFFFAOYSA-N
MW733.22 g/mol
LogP12.50
Rot. Bonds37

About 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate

12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate (PubChem CID 140930223) has the molecular formula C46H88N2O4 and a molecular weight of 733.22 g/mol. Its IUPAC name is 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
PubChem CID140930223
Molecular FormulaC46H88N2O4
Molecular Weight733.22 g/mol
Exact Mass732.67
IUPAC Name12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCCCCCCCN(CCCCCCCCCCOC(=O)CC(C)CCC=C(C)C)CCN(C)C
InChIInChI=1S/C46H88N2O4/c1-41(2)29-27-31-43(5)39-45(49)51-37-25-21-17-13-10-9-11-15-19-23-33-48(36-35-47(7)8)34-24-20-16-12-14-18-22-26-38-52-46(50)40-44(6)32-28-30-42(3)4/h29-30,43-44H,9-28,31-40H2,1-8H3
InChIKeyHJDHGJQAXFTOMV-UHFFFAOYSA-N
XLogP12.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate with MolForge

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Related Compounds

9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate
CID 146497046
[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
CID 71604049
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
CID 170077527
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate
CID 177193797
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373

Frequently Asked Questions

What is the IUPAC name of 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate?
The IUPAC name of 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate (CID 140930223) is 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate?
The canonical SMILES for 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=O)OCCCCCCCCCCCCN(CCCCCCCCCCOC(=O)CC(C)CCC=C(C)C)CCN(C)C.
What is the InChIKey of 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate?
The InChIKey is HJDHGJQAXFTOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N2O4/c1-41(2)29-27-31-43(5)39-45(49)51-37-25-21-17-13-10-9-11-15-19-23-33-48(36-35-47(7)8)34-24-20-16-12-14-18-22-26-38-52-46(50)40-44(6)32-28-30-42(3)4/h29-30,43-44H,9-28,31-40H2,1-8H3.
What are the key properties of 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate?
12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate has a molecular weight of 733.22 g/mol, XLogP of 12.50, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 140930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).