dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate

C40H78N2O4 — CID 90207654

IUPACdodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)C1CC(C)(C)CC(C)(CN)C1
InChIInChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-42(36-32-39(3,4)34-40(5,33-36)35-41)29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35,41H2,1-5H3
InChIKeyLIJGEMDTKHARHM-UHFFFAOYSA-N
MW651.07 g/mol
LogP10.54
Rot. Bonds30

About dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate

dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate (PubChem CID 90207654) has the molecular formula C40H78N2O4 and a molecular weight of 651.07 g/mol. Its IUPAC name is dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate
PubChem CID90207654
Molecular FormulaC40H78N2O4
Molecular Weight651.07 g/mol
Exact Mass650.60
IUPAC Namedodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)C1CC(C)(C)CC(C)(CN)C1
InChIInChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-42(36-32-39(3,4)34-40(5,33-36)35-41)29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35,41H2,1-5H3
InChIKeyLIJGEMDTKHARHM-UHFFFAOYSA-N
XLogP10.54
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

dodecyl 3-(dimethylamino)propanoate
CID 11483031
dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
CID 90207658
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
sodium;hydride;octadecyl hexadecanoate
CID 174467496
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate (CID 90207654) is dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)C1CC(C)(C)CC(C)(CN)C1.
What is the InChIKey of dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate?
The InChIKey is LIJGEMDTKHARHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-42(36-32-39(3,4)34-40(5,33-36)35-41)29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35,41H2,1-5H3.
What are the key properties of dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate?
dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate has a molecular weight of 651.07 g/mol, XLogP of 10.54, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90207654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).